From db3758e42458b870403acfda90eeedef203520cd Mon Sep 17 00:00:00 2001 From: casparl Date: Mon, 9 Nov 2020 10:33:36 +0100 Subject: [PATCH 01/14] Initial try of mpi hello world test --- tests/reframe/config/settings.py | 66 +++++++++++++++++++ tests/reframe/config/system_properties.py | 2 + tests/reframe/eessi-checks/prgenv/mpi.py | 20 ++++++ .../eessi-checks/prgenv/src/mpi_hello_world.c | 43 ++++++++++++ 4 files changed, 131 insertions(+) create mode 100644 tests/reframe/config/settings.py create mode 100644 tests/reframe/config/system_properties.py create mode 100644 tests/reframe/eessi-checks/prgenv/mpi.py create mode 100644 tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c diff --git a/tests/reframe/config/settings.py b/tests/reframe/config/settings.py new file mode 100644 index 0000000000..978bc4552b --- /dev/null +++ b/tests/reframe/config/settings.py @@ -0,0 +1,66 @@ +site_configuration = { + 'systems': [ + { + 'name': 'example_system', + 'descr': 'This is just an example system', + 'modules_system': 'tmod4', + 'hostnames': ['login'], + 'partitions': [ + { + 'name': 'normal', + 'scheduler': 'slurm', + 'launcher': 'srun', + 'access': ['-p normal'], + 'environs': ['foss'], + 'descr': 'normal partition' + }, + ] + }, + ], + 'environments': [ + { + 'name': 'foss', + 'modules': ['foss-2020a'], + 'cc': 'mpicc', + 'cxx': 'mpicxx', + 'ftn': 'mpifort', + }, + ], + 'logging': [ + { + 'level': 'debug', + 'handlers': [ + { + 'type': 'stream', + 'name': 'stdout', + 'level': 'info', + 'format': '%(message)s' + }, + { + 'type': 'file', + 'name': 'reframe.log', + 'level': 'debug', + 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 + 'append': False + } + ], + 'handlers_perflog': [ + { + 'type': 'filelog', + 'prefix': '%(check_system)s/%(check_partition)s', + 'level': 'info', + 'format': ( + '%(check_job_completion_time)s|reframe %(version)s|' + '%(check_info)s|jobid=%(check_jobid)s|' + '%(check_perf_var)s=%(check_perf_value)s|' + 'ref=%(check_perf_ref)s ' + '(l=%(check_perf_lower_thres)s, ' + 'u=%(check_perf_upper_thres)s)|' + '%(check_perf_unit)s' + ), + 'append': True + } + ] + } + ], +} diff --git a/tests/reframe/config/system_properties.py b/tests/reframe/config/system_properties.py new file mode 100644 index 0000000000..b27bc7c56c --- /dev/null +++ b/tests/reframe/config/system_properties.py @@ -0,0 +1,2 @@ + +ncorespernode=16 diff --git a/tests/reframe/eessi-checks/prgenv/mpi.py b/tests/reframe/eessi-checks/prgenv/mpi.py new file mode 100644 index 0000000000..df1a06483c --- /dev/null +++ b/tests/reframe/eessi-checks/prgenv/mpi.py @@ -0,0 +1,20 @@ +import os +import reframe as rfm +import reframe.utility.sanity as sn + +# Try to use an import to define all site-specific things +# import system_properties + +@rfm.simple_test +class MpiHelloWorld(rfm.RegressionTest): + def __init__(self): + # We don't define these here to keep tests generic + # Sensible systems & programming environments should be defined in your site configuration file + self.valid_systems = ['*'] + self.valid_prog_environs = ['*'] + + self.sourcepath = 'mpi_hello_world.c' + self.maintainers = ['casparvl'] + self.num_tasks_per_node = -2 +# self.num_tasks_per_node = system_properties.ncorespernode + self.num_tasks_per_node = 16 diff --git a/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c b/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c new file mode 100644 index 0000000000..35458d5d68 --- /dev/null +++ b/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c @@ -0,0 +1,43 @@ +#include +#include +#include + +#define MSG_SIZE_MAX 255 + + +int main(int argc, char **argv) +{ + const char *msg = "Hello, World!"; + char msg_buff[MSG_SIZE_MAX+1]; + size_t msg_len = strnlen(msg, MSG_SIZE_MAX); + int rank, num_tasks, i; + int dest = 0; + int tag = 0; + int nr_correct = 0; + MPI_Status status; + + MPI_Init(&argc, &argv); + MPI_Comm_size(MPI_COMM_WORLD, &num_tasks); + MPI_Comm_rank(MPI_COMM_WORLD, &rank); + if (num_tasks < 2) { + fprintf(stderr, "Not enough tasks to run the test.\n"); + MPI_Finalize(); + return 1; + } + + if (rank != 0) { + strncpy(msg_buff, msg, MSG_SIZE_MAX); + MPI_Send(msg_buff, msg_len+1, MPI_CHAR, dest, tag, MPI_COMM_WORLD); + } else { + for (i = 1; i < num_tasks; i++) { + MPI_Recv(msg_buff, msg_len+1, MPI_CHAR, + i, tag, MPI_COMM_WORLD, &status); + if (!strncmp(msg, msg_buff, MSG_SIZE_MAX)) + nr_correct++; + } + printf("Received correct messages from %d processes.\n", nr_correct); + } + + MPI_Finalize(); + return 0; +} From f5a351c255300c36138111a95bda5c375120ea95 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 8 Dec 2021 17:26:06 +0100 Subject: [PATCH 02/14] Added updated hooks, utils and settings --- tests/reframe/config/settings.py | 51 ++++++--- tests/reframe/config/settings_cartesius.py | 119 +++++++++++++++++++++ tests/reframe/eessi_utils/hooks.py | 26 +++++ tests/reframe/eessi_utils/utils.py | 35 ++++++ 4 files changed, 216 insertions(+), 15 deletions(-) create mode 100644 tests/reframe/config/settings_cartesius.py create mode 100644 tests/reframe/eessi_utils/hooks.py create mode 100644 tests/reframe/eessi_utils/utils.py diff --git a/tests/reframe/config/settings.py b/tests/reframe/config/settings.py index 978bc4552b..868012b0e6 100644 --- a/tests/reframe/config/settings.py +++ b/tests/reframe/config/settings.py @@ -3,27 +3,48 @@ { 'name': 'example_system', 'descr': 'This is just an example system', - 'modules_system': 'tmod4', - 'hostnames': ['login'], - 'partitions': [ - { - 'name': 'normal', + 'modules_system': 'lmod', + 'hostnames': ['login', 'int', 'tcn', 'gcn'], + 'partitions': [ + { + 'name': 'cpu', + 'scheduler': 'slurm', + 'launcher': 'srun', + 'access': ['-p thin'], + 'environs': ['builtin'], + 'max_jobs': 10, + 'processor': { + 'num_cpus': 128, + }, + 'descr': 'normal CPU partition' + }, + { + 'name': 'gpu', + 'descr': 'GPU partition', 'scheduler': 'slurm', - 'launcher': 'srun', - 'access': ['-p normal'], - 'environs': ['foss'], - 'descr': 'normal partition' + 'access': ['-p gpu --gpus-per-node 4 --exclusive'], + 'environs': ['builtin'], + 'max_jobs': 10, + 'launcher': 'srun', + 'processor': { + 'num_cpus': 72, + }, + 'devices': [ + { + 'type': 'gpu', + 'num_devices': 4, + }, + ], }, ] }, - ], + ], 'environments': [ { - 'name': 'foss', - 'modules': ['foss-2020a'], - 'cc': 'mpicc', - 'cxx': 'mpicxx', - 'ftn': 'mpifort', + 'name': 'builtin', + 'cc': 'cc', + 'cxx': '', + 'ftn': '', }, ], 'logging': [ diff --git a/tests/reframe/config/settings_cartesius.py b/tests/reframe/config/settings_cartesius.py new file mode 100644 index 0000000000..cb939ba3e1 --- /dev/null +++ b/tests/reframe/config/settings_cartesius.py @@ -0,0 +1,119 @@ +site_configuration = { + 'systems': [ + { + 'name': 'example_system', + 'descr': 'This is just an example system', + 'modules_system': 'tmod4', + 'hostnames': ['login', 'int', 'tcn', 'gcn'], + 'partitions': [ + { + 'name': 'short', + 'scheduler': 'slurm', + 'launcher': 'srun', + 'access': ['-p short --constraint=haswell'], + 'environs': ['builtin', 'foss', 'container'], + 'container_platforms': [ + { + 'type': 'Singularity', + 'modules': [], + 'variables': [['SLURM_MPI_TYPE', 'pmix']] + } + ], + 'processor': { + 'num_cpus': 24, + 'num_sockets': 2, + 'num_cpus_per_socket': 12, + }, + 'descr': 'normal partition' + }, + { + 'name': 'gpu', + 'descr': 'GPU nodes (K40) ', + 'scheduler': 'slurm', + 'access': ['-p gpu'], + 'environs': ['builtin', 'fosscuda'], + 'max_jobs': 100, + 'launcher': 'srun', + 'processor': { + 'num_cpus': 16, + 'num_sockets': 2, + 'num_cpus_per_socket': 8, + 'arch': 'ivybridge', + }, + 'devices': [ + { + # on Cartesius it is not allowed to select the number of gpus with gres + # the nodes are always allocated exclusively + 'type': 'gpu', + 'num_devices': 2, + }, + ], + }, + ] + }, + ], + 'environments': [ + { + 'name': 'foss', + 'modules': ['foss/2020a'], + 'cc': 'mpicc', + 'cxx': 'mpicxx', + 'ftn': 'mpifort', + }, + { + 'name': 'fosscuda', + 'modules': ['fosscuda/2020a'], + 'cc': 'mpicc', + 'cxx': 'mpicxx', + 'ftn': 'mpifort', + }, + { + 'name': 'container', + 'modules': [], + }, + { + 'name': 'builtin', + 'modules': ['2020'], + 'cc': 'cc', + 'cxx': '', + 'ftn': '', + }, + ], + 'logging': [ + { + 'level': 'debug', + 'handlers': [ + { + 'type': 'stream', + 'name': 'stdout', + 'level': 'info', + 'format': '%(message)s' + }, + { + 'type': 'file', + 'name': 'reframe.log', + 'level': 'debug', + 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 + 'append': False + } + ], + 'handlers_perflog': [ + { + 'type': 'filelog', + 'prefix': '%(check_system)s/%(check_partition)s', + 'level': 'info', + 'format': ( + '%(check_job_completion_time)s|reframe %(version)s|' + '%(check_info)s|jobid=%(check_jobid)s|' + '%(check_perf_var)s=%(check_perf_value)s|' + 'ref=%(check_perf_ref)s ' + '(l=%(check_perf_lower_thres)s, ' + 'u=%(check_perf_upper_thres)s)|' + '%(check_perf_unit)s' + ), + 'append': True + } + ] + } + ], +} diff --git a/tests/reframe/eessi_utils/hooks.py b/tests/reframe/eessi_utils/hooks.py new file mode 100644 index 0000000000..418da994c5 --- /dev/null +++ b/tests/reframe/eessi_utils/hooks.py @@ -0,0 +1,26 @@ +import reframe as rfm +import eessi_utils.utils as utils + +def skip_cpu_test_on_gpu_nodes(test: rfm.RegressionTest): + '''Skip test if GPUs are present, but no CUDA is required''' + skip = ( utils.is_gpu_present(test) and not utils.is_cuda_required(test) ) + if skip: + print("GPU is present on this partition, skipping CPU-based test") + test.skip_if(True) + +def skip_gpu_test_on_cpu_nodes(test: rfm.RegressionTest): + '''Skip test if CUDA is required, but no GPU is present''' + skip = ( utils.is_cuda_required(test) and not utils.is_gpu_present(test) ) + if skip: + print("Test requires CUDA, but no GPU is present in this partition. Skipping test...") + test.skip_if(True, "Test requires CUDA, but no GPU is present in this partition. Skipping test...") + +def auto_assign_num_tasks_MPI(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: + '''Automatically sets num_tasks, tasks_per_node and cpus_per_task based on the current partitions num_cpus, number of GPUs and test.num_nodes. For GPU tests, one task per GPU is set, and num_cpus_per_task is based on the ratio of CPU cores/GPUs. For CPU tests, one task per CPU is set, and num_cpus_per_task is set to 1. Total task count is determined based on the number of nodes to be used in the test. Behaviour of this function is (usually) sensible for pure MPI tests.''' + if utils.is_cuda_required(test): + test.num_tasks_per_node = utils.get_num_gpus(test) + test.num_cpus_per_task = int(test.current_partition.processor.num_cpus / test.num_tasks_per_node) + else: + test.num_tasks_per_node = test.current_partition.processor.num_cpus + test.num_cpus_per_task = 1 + test.num_tasks = num_nodes * test.num_tasks_per_node diff --git a/tests/reframe/eessi_utils/utils.py b/tests/reframe/eessi_utils/utils.py new file mode 100644 index 0000000000..8b5cd3194b --- /dev/null +++ b/tests/reframe/eessi_utils/utils.py @@ -0,0 +1,35 @@ +import re + +import reframe as rfm + + +gpu_dev_name = 'gpu' + +def _get_gpu_list(test: rfm.RegressionTest): + return [ dev.num_devices for dev in test.current_partition.devices if dev.device_type == gpu_dev_name ] + +def get_num_gpus(test: rfm.RegressionTest) -> int: + '''Returns the number of GPUs for the current partition''' + gpu_list = _get_gpu_list(test) + # If multiple devices are called 'GPU' in the current partition, + # we don't know for which to return the device count... + if(len(gpu_list) != 1): + raise ValueError(f"Multiple different devices exist with the name " + f"'{gpu_dev_name}' for partition '{test.current_partition.name}'. " + f"Cannot determine number of GPUs available for the test. " + f"Please check the definition of partition '{test.current_partition.name}' " + f"in your ReFrame config file.") + + return gpu_list[0] + +def is_gpu_present(test: rfm.RegressionTest) -> bool: + '''Checks if GPUs are present in the current partition''' + return ( len(_get_gpu_list(test)) >= 1 ) + +def is_cuda_required(test: rfm.RegressionTest) -> bool: + '''Checks if CUDA seems to be required by current module''' + requires_cuda = False + for module in test.modules: + if re.search("(?i)cuda", module): + requires_cuda = True + return requires_cuda From 794ffb47646e6c29673996a96c49993ebcc8363e Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 8 Dec 2021 18:08:33 +0100 Subject: [PATCH 03/14] Added GROMACS check written on top of CSCS GROMACS libtest --- .../applications/gromacs_check.py | 288 + .../md.log | 645 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 86 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 634 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 86 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 642 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 86 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 623 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 14 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 597 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 642 ++ ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 586 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 826 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 606 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 607 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 86 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 588 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 579 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 590 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 538 ++ ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 573 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 826 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 641 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 85 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 625 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 85 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 15 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 628 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 76 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 619 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 76 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 611 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 490 ++ ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 599 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 490 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 598 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 76 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 579 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 75 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 601 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 + ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 580 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 + ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + .../md.log | 583 ++ ...tin____GROMACS_2021_3_foss_2021a___job.err | 490 ++ ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + .../md.log | 574 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 490 ++ ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 + ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 + .../eessi-checks/applications/reframe.log | 7458 +++++++++++++++++ ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 + ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 9 + 139 files changed, 28893 insertions(+) create mode 100644 tests/reframe/eessi-checks/applications/gromacs_check.py create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err create mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out create mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log create mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log create mode 100644 tests/reframe/eessi-checks/applications/reframe.log create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh create mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh diff --git a/tests/reframe/eessi-checks/applications/gromacs_check.py b/tests/reframe/eessi-checks/applications/gromacs_check.py new file mode 100644 index 0000000000..1027999ac8 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/gromacs_check.py @@ -0,0 +1,288 @@ +# Copyright 2016-2021 Swiss National Supercomputing Centre (CSCS/ETH Zurich) +# ReFrame Project Developers. See the top-level LICENSE file for details. +# +# SPDX-License-Identifier: BSD-3-Clause + +import reframe as rfm +from reframe.utility import find_modules + +from hpctestlib.sciapps.gromacs.benchmarks import gromacs_check +import eessi_utils.hooks as hooks + +@rfm.simple_test +class GROMACS_EESSI(gromacs_check): + + scale = parameter([ + ('singlenode', 1), + ('small', 4), + ('large', 10)]) + module_info = parameter(find_modules('GROMACS', environ_mapping={r'.*': 'builtin'})) + + executable_opts += ['-dlb yes', '-ntomp 1', '-npme -1'] + + @run_after('init') + def apply_module_info(self): + self.s, self.e, self.m = self.module_info + self.valid_systems = [self.s] + self.modules = [self.m] + self.valid_prog_environs = [self.e] + + @run_after('init') + def set_test_scale(self): + scale_variant, self.num_nodes = self.scale + self.tags.add(scale_variant) + + # Skip testing for when nb_impl=gpu and this is not a GPU node + @run_after('setup') + def skip_nb_impl_gpu_on_cpu_nodes(self): + self.skip_if( + self.nb_impl == 'gpu') and (utils.is_gpu_present(self), + "Skipping nb_impl=gpu variant on non-GPU nodes" + ) + + # Skip testing GPU-based modules on CPU-based nodes + @run_after('setup') + def skip_gpu_test_on_cpu_nodes(self): + hooks.skip_gpu_test_on_cpu_nodes(self) + + # Assign num_tasks, num_tasks_per_node and num_cpus_per_task automatically based on current partition's num_cpus and gpus + @run_after('setup') + def set_num_tasks(self): + hooks.auto_assign_num_tasks_MPI(test = self, num_nodes = self.num_nodes) + +# @run_after('init') +# def set_test_scale(self): +# scale_variant, self.num_nodes = self.scale +# self.tags.add(scale_variant) + +# modules = ['GROMACS'] +# maintainers = ['VH', 'VK'] +# use_multithreading = False +# extra_resources = { +# 'switches': { +# 'num_switches': 1 +# } +# } +# executable_opts += ['-dlb yes', '-ntomp 1', '-npme -1'] +# valid_prog_environs = ['builtin'] +# +# # CSCS-specific parameterization +# num_nodes = parameter([1, 2, 4, 6, 8, 16]) +# allref = { +# 1: { +# 'sm_60': { +# 'HECBioSim/Crambin': (195.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (78.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (8.5, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (9.2, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (3.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Crambin': (116.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (38.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (4.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (8.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/Crambin': (320.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (120.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (16.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (31.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (7.0, None, None, 'ns/day'), +# }, +# }, +# 2: { +# 'sm_60': { +# 'HECBioSim/Crambin': (202.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (111.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (15.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (18.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (6.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Crambin': (200.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (65.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (8.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (13.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (4.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/Crambin': (355.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (210.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (31.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (53.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (13.0, None, None, 'ns/day'), +# }, +# }, +# 4: { +# 'sm_60': { +# 'HECBioSim/Crambin': (200.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (133.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (22.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (28.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (10.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (5.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Crambin': (260.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (111.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (15.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (23.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (7.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (3.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/Crambin': (340.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (230.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (56.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (80.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (25.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (11.0, None, None, 'ns/day'), +# }, +# }, +# 6: { +# 'sm_60': { +# 'HECBioSim/Crambin': (213.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (142.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (28.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (35.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (13.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (8.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Crambin': (308.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (127.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (22.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (29.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (9.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (5.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/Glutamine-Binding-Protein': (240.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (75.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (110.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (33.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (13.0, None, None, 'ns/day'), +# }, +# }, +# 8: { +# 'sm_60': { +# 'HECBioSim/Crambin': (206.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (149.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (37.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (39.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (16.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (9.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Crambin': (356.0, None, None, 'ns/day'), +# 'HECBioSim/Glutamine-Binding-Protein': (158.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (28.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (39.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (11.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (6.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/Glutamine-Binding-Protein': (250.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (80.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (104.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (43.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (20.0, None, None, 'ns/day'), +# }, +# }, +# 16: { +# 'sm_60': { +# 'HECBioSim/Glutamine-Binding-Protein': (154.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (43.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (54.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (21.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (14.0, None, None, 'ns/day'), +# }, +# 'broadwell': { +# 'HECBioSim/Glutamine-Binding-Protein': (200.0, None, None, 'ns/day'), # noqa: E501 +# 'HECBioSim/hEGFRDimer': (44.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (54.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (19.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (10.0, None, None, 'ns/day'), +# }, +# 'zen2': { +# 'HECBioSim/hEGFRDimer': (82.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerSmallerPL': (70.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRDimerPair': (49.0, None, None, 'ns/day'), +# 'HECBioSim/hEGFRtetramerPair': (25.0, None, None, 'ns/day'), +# }, +# } +# } +# +# @run_after('init') +# def setup_filtering_criteria(self): +# # Update test's description +# self.descr += f' ({self.num_nodes} node(s))' +# +# # Setup system filtering +# valid_systems = { +# 'cpu': { +# 1: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], +# 2: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], +# 4: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], +# 6: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], +# 8: ['daint:mc', 'eiger:mc'], +# 16: ['daint:mc', 'eiger:mc'] +# }, +# 'gpu': { +# 1: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], +# 2: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], +# 4: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], +# 6: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], +# 8: ['daint:gpu', 'eiger:gpu'], +# 16: ['daint:gpu', 'eiger:gpu'] +# } +# } +# try: +# self.valid_systems = valid_systems[self.nb_impl][self.num_nodes] +# except KeyError: +# self.valid_systems = [] +# +# # Setup prog env. filtering +# if self.current_system.name in ('eiger', 'pilatus'): +# self.valid_prog_environs = ['cpeGNU'] +# +# if self.num_nodes in (6, 16): +# self.tags |= {'production'} +# if (self.nb_impl == 'gpu' and +# self.bench_name == 'HECBioSim/hEGFRDimerSmallerPL'): +# self.tags |= {'maintenance'} +# +# @run_before('run') +# def setup_run(self): +# self.skip_if_no_procinfo() +# +# # Setup GPU run +# if self.nb_impl == 'gpu': +# self.num_gpus_per_node = 1 +# self.variables = {'CRAY_CUDA_MPS': '1'} +# +# proc = self.current_partition.processor +# +# # Choose arch; we set explicitly the GPU arch, since there is no +# # auto-detection +# arch = proc.arch +# if self.current_partition.fullname in ('daint:gpu', 'dom:gpu'): +# arch = 'sm_60' +# +# try: +# found = self.allref[self.num_nodes][arch][self.bench_name] +# except KeyError: +# self.skip(f'Configuration with {self.num_nodes} node(s) of ' +# f'{self.bench_name!r} is not supported on {arch!r}') +# +# # Setup performance references +# self.reference = { +# '*': { +# 'perf': self.allref[self.num_nodes][arch][self.bench_name] +# } +# } +# +# # Setup parallel run +# self.num_tasks_per_node = proc.num_cores +# self.num_tasks = self.num_nodes * self.num_tasks_per_node diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..7420e451f0 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,645 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 30033 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn425 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 2812901079 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 52 + fourier-ny = 48 + fourier-nz = 52 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 39534 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.538 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 + multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 +Minimum cell size due to bonded interactions: 0.525 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 0.673 nm +The maximum allowed number of cells is: X 8 Y 8 Z 8 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Y 3 Z 1 +The initial domain decomposition cell size is: X 1.50 nm Y 0.69 nm Z 2.00 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.690 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 3 Y 3 Z 2 +The minimum size for domain decomposition cells is 0.552 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.37 Y 0.80 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.552 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1160 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm + inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 315 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 19605 Atoms +Atom distribution over 96 domains: av 204 stddev 15 min 171 max 230 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:29:32 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29282e+02 8.25218e+03 3.68286e+04 -3.02401e+05 8.98586e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53138e+05 4.91821e+04 -2.03956e+05 -2.03956e+05 2.99249e+02 + Pressure (bar) Constr. rmsd + -6.41084e+01 2.86484e-06 + + +DD step 79 load imb.: force 14.6% pme mesh/force 0.709 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.2 %. + +DD step 9999 vol min/aver 0.604 load imb.: force 10.0% pme mesh/force 0.625 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.48752e+02 1.49426e+03 1.09482e+03 8.89104e+01 -2.69832e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.53213e+02 8.04816e+03 3.80382e+04 -3.04207e+05 8.78460e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53832e+05 4.97343e+04 -2.04098e+05 -2.03881e+05 3.02608e+02 + Pressure (bar) Constr. rmsd + -1.66526e+01 2.93853e-06 + + +DD load balancing is limited by minimum cell size in dimension Y +DD step 19999 vol min/aver 0.632! load imb.: force 9.9% pme mesh/force 0.623 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 6.26208e+02 1.53273e+03 1.07311e+03 7.95435e+01 -2.60687e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.54888e+02 8.12133e+03 3.77033e+04 -3.03299e+05 9.37824e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53030e+05 4.89548e+04 -2.04076e+05 -2.03786e+05 2.97865e+02 + Pressure (bar) Constr. rmsd + -7.02175e+01 2.59193e-06 + + +step 27200 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 96 domains: av 204 stddev 15 min 174 max 245 + +DD step 29999 load imb.: force 15.3% pme mesh/force 0.662 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.88251e+02 1.60633e+03 1.12574e+03 8.35592e+01 -2.95080e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.73845e+02 8.05683e+03 3.73711e+04 -3.03142e+05 8.60583e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53271e+05 4.91169e+04 -2.04154e+05 -2.03720e+05 2.98852e+02 + Pressure (bar) Constr. rmsd + -1.07331e+02 2.96370e-06 + + +DD step 39999 load imb.: force 14.1% pme mesh/force 0.639 + +step 40000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.8 %. + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.39034e+02 1.66786e+03 1.08010e+03 7.71814e+01 -3.11844e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.67028e+02 8.10009e+03 3.75481e+04 -3.03316e+05 8.83466e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53265e+05 4.91869e+04 -2.04078e+05 -2.03648e+05 2.99278e+02 + Pressure (bar) Constr. rmsd + -1.04794e+02 2.29732e-06 + + +DD load balancing is limited by minimum cell size in dimension Y +DD step 49999 vol min/aver 0.602! load imb.: force 10.6% pme mesh/force 0.613 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:29:55 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.38019e+02 1.56014e+03 1.09076e+03 9.26591e+01 -3.15849e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.59703e+02 8.25711e+03 3.68004e+04 -3.02767e+05 9.06062e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53378e+05 4.92778e+04 -2.04100e+05 -2.03577e+05 2.99831e+02 + Pressure (bar) Constr. rmsd + -3.35377e+02 3.65480e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 1.93e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.52566e+02 1.55455e+03 1.07193e+03 8.80868e+01 -2.90867e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.69326e+02 8.12237e+03 3.78856e+04 -3.03798e+05 9.10396e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53434e+05 4.93101e+04 -2.04124e+05 -2.03763e+05 3.00027e+02 + Pressure (bar) Constr. rmsd + 1.73332e-01 0.00000e+00 + + Box-X Box-Y Box-Z + 6.01156e+00 5.51881e+00 6.01156e+00 + + Total Virial (kJ/mol) + 1.64596e+04 7.85711e+01 4.26280e+01 + 7.84796e+01 1.64672e+04 -4.28456e+01 + 4.26348e+01 -4.27739e+01 1.63801e+04 + + Pressure (bar) + -2.77113e+00 -1.43002e+01 -9.22347e+00 + -1.42850e+01 -5.57269e+00 6.72162e+00 + -9.22459e+00 6.70969e+00 8.86381e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 7740.094652 69660.852 0.1 + NxN Ewald Elec. + LJ [F] 499879.999328 38990639.948 55.7 + NxN Ewald Elec. + LJ [V&F] 5059.092464 652622.928 0.9 + NxN LJ [F] 6.600384 297.017 0.0 + NxN LJ [V&F] 0.070976 4.613 0.0 + NxN Ewald Elec. [F] 447580.224224 27302393.678 39.0 + NxN Ewald Elec. [V&F] 4530.136656 380531.479 0.5 + 1,4 nonbonded interactions 85.651713 7708.654 0.0 + Calc Weights 2940.808815 105869.117 0.2 + Spread Q Bspline 62737.254720 125474.509 0.2 + Gather F Bspline 62737.254720 376423.528 0.5 + 3D-FFT 220467.009252 1763736.074 2.5 + Solve PME 998.419968 63898.878 0.1 + Reset In Box 12.233520 36.701 0.0 + CG-CoM 12.272730 36.818 0.0 + Bonds 16.850337 994.170 0.0 + Propers 74.351487 17026.491 0.0 + Impropers 5.100102 1060.821 0.0 + Virial 119.648925 2153.681 0.0 + Stop-CM 0.411705 4.117 0.0 + P-Coupling 98.044605 588.268 0.0 + Calc-Ekin 196.089210 5294.409 0.0 + Lincs 15.750315 945.019 0.0 + Lincs-Mat 83.401668 333.607 0.0 + Constraint-V 979.669593 8817.026 0.0 + Constraint-Vir 96.409278 2313.823 0.0 + Settle 316.056321 116940.839 0.2 + CMAP 2.200044 3740.075 0.0 + Urey-Bradley 59.151183 10824.666 0.0 +----------------------------------------------------------------------------- + Total 70010371.805 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 158716.2 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 9.8%. + The balanceable part of the MD step is 80%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.8%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.619 + Part of the total run time spent waiting due to PP/PME imbalance: 8.2 % + +NOTE: 7.8 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 8.2 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 625 0.231 57.615 0.8 + DD comm. load 96 1 467 0.002 0.514 0.0 + DD comm. bounds 96 1 463 0.012 3.090 0.0 + Send X to PME 96 1 50001 0.087 21.686 0.3 + Neighbor search 96 1 626 0.421 104.764 1.4 + Comm. coord. 96 1 49375 2.409 600.127 7.8 + Force 96 1 50001 15.211 3789.424 49.5 + Wait + Comm. F 96 1 50001 3.006 748.863 9.8 + PME mesh * 32 1 50001 11.332 941.048 12.3 + PME wait for PP * 11.397 946.434 12.4 + Wait + Recv. PME F 96 1 50001 0.452 112.482 1.5 + NB X/F buffer ops. 96 1 148751 0.457 113.901 1.5 + Write traj. 96 1 3 0.001 0.337 0.0 + Update 96 1 50001 0.069 17.077 0.2 + Constraints 96 1 50001 0.200 49.915 0.7 + Comm. energies 96 1 5001 0.449 111.891 1.5 + Rest 0.021 5.153 0.1 +----------------------------------------------------------------------------- + Total 23.028 7649.119 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 100002 2.987 248.029 3.2 + PME spread 32 1 50001 2.037 169.117 2.2 + PME gather 32 1 50001 1.554 129.085 1.7 + PME 3D-FFT 32 1 100002 2.257 187.386 2.4 + PME 3D-FFT Comm. 32 1 200004 2.180 181.005 2.4 + PME solve Elec 32 1 50001 0.290 24.046 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 2947.413 23.028 12799.5 + (ns/day) (hour/ns) +Performance: 375.209 0.064 +Finished mdrun on rank 0 Thu Dec 2 18:29:55 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..6e1bdd3181 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,86 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 531 0 --:--:-- --:--:-- --:--:-- 531 + 100 673k 100 673k 0 0 1284k 0 --:--:-- --:--:-- --:--:-- 1284k + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Great Red Owns Many ACres of Sand' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 9.8%. + The balanceable part of the MD step is 80%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.8%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.619 + Part of the total run time spent waiting due to PP/PME imbalance: 8.2 % + +NOTE: 7.8 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 8.2 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 2947.413 23.028 12799.5 + (ns/day) (hour/ns) +Performance: 375.209 0.064 + +GROMACS reminds you: "The time for theory is over" (J. Hajdu) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..ae1a1255fa --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out @@ -0,0 +1,14 @@ + +JOB STATISTICS +============== +Job ID: 223926 +Cluster: snellius +User/Group: casparl/casparl +State: COMPLETED (exit code 0) +Nodes: 1 +Cores per node: 128 +CPU Utilized: 00:55:35 +CPU Efficiency: 32.170f 02:52:48 core-walltime +Job Wall-clock time: 00:01:21 +Memory Utilized: 9.67 GB (estimated maximum) +Memory Efficiency: 4.130f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..10e0663c4f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..b3bc8983d0 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,634 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 251689 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn419 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 2812901079 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 52 + fourier-ny = 48 + fourier-nz = 52 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 39534 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.538 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 + multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 +Minimum cell size due to bonded interactions: 0.525 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 0.673 nm +The maximum allowed number of cells is: X 8 Y 8 Z 8 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Y 3 Z 1 +The initial domain decomposition cell size is: X 1.50 nm Y 0.69 nm Z 2.00 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.690 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 3 Y 3 Z 2 +The minimum size for domain decomposition cells is 0.552 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.37 Y 0.80 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.552 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1160 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm + inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 315 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 19605 Atoms +Atom distribution over 96 domains: av 204 stddev 15 min 171 max 230 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:29:36 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29282e+02 8.25218e+03 3.68286e+04 -3.02401e+05 8.98586e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53138e+05 4.91821e+04 -2.03956e+05 -2.03956e+05 2.99249e+02 + Pressure (bar) Constr. rmsd + -6.41102e+01 2.86484e-06 + + +DD step 79 load imb.: force 13.3% pme mesh/force 0.741 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %. + +DD step 9999 vol min/aver 0.704 load imb.: force 8.8% pme mesh/force 0.623 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.14559e+02 1.55670e+03 1.04625e+03 9.02408e+01 -3.01171e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.76154e+02 8.15731e+03 3.74987e+04 -3.03310e+05 9.13229e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53358e+05 4.93842e+04 -2.03974e+05 -2.03864e+05 3.00478e+02 + Pressure (bar) Constr. rmsd + -1.22708e+02 2.34924e-06 + + +DD load balancing is limited by minimum cell size in dimension Y +DD step 19999 vol min/aver 0.645! load imb.: force 8.4% pme mesh/force 0.612 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.66953e+02 1.62225e+03 1.10618e+03 7.73290e+01 -3.02115e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.71698e+02 8.10205e+03 3.74255e+04 -3.03905e+05 8.80399e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53954e+05 4.97779e+04 -2.04177e+05 -2.03800e+05 3.02874e+02 + Pressure (bar) Constr. rmsd + -1.76314e+02 2.95407e-06 + + +DD load balancing is limited by minimum cell size in dimension Y +DD step 29999 vol min/aver 0.628! load imb.: force 8.5% pme mesh/force 0.618 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.47850e+02 1.54339e+03 1.08005e+03 8.78822e+01 -2.77283e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.88145e+02 8.06682e+03 3.71704e+04 -3.03395e+05 8.68987e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53819e+05 4.96702e+04 -2.04149e+05 -2.03726e+05 3.02219e+02 + Pressure (bar) Constr. rmsd + -3.53613e+02 2.47628e-06 + + +DD step 39999 vol min/aver 0.623 load imb.: force 8.6% pme mesh/force 0.663 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.22560e+02 1.57431e+03 1.07188e+03 6.68225e+01 -2.82822e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.79081e+02 8.09034e+03 3.80051e+04 -3.04080e+05 9.43204e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53610e+05 4.93383e+04 -2.04272e+05 -2.03656e+05 3.00199e+02 + Pressure (bar) Constr. rmsd + 9.90808e+01 2.93876e-06 + + +step 46400 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 96 domains: av 204 stddev 15 min 172 max 228 + +DD step 49999 load imb.: force 14.3% pme mesh/force 0.679 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:29:59 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.53295e+02 1.62992e+03 1.09230e+03 1.06550e+02 -2.78270e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.96952e+02 8.05305e+03 3.81382e+04 -3.04062e+05 9.22821e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53347e+05 4.92446e+04 -2.04103e+05 -2.03579e+05 2.99629e+02 + Pressure (bar) Constr. rmsd + 1.05418e+02 3.30408e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 1.92e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.54255e+02 1.57350e+03 1.06922e+03 8.95561e+01 -2.88646e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.67875e+02 8.13543e+03 3.78384e+04 -3.03755e+05 9.08856e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53407e+05 4.93106e+04 -2.04096e+05 -2.03762e+05 3.00030e+02 + Pressure (bar) Constr. rmsd + -2.32230e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 6.01072e+00 5.51804e+00 6.01072e+00 + + Total Virial (kJ/mol) + 1.64257e+04 3.95186e+01 -5.18518e+01 + 3.95924e+01 1.64389e+04 -2.73471e+00 + -5.18075e+01 -2.72363e+00 1.64878e+04 + + Pressure (bar) + -1.94198e-01 -6.43907e+00 7.67991e+00 + -6.45134e+00 -1.32211e+00 1.52676e-01 + 7.67254e+00 1.50828e-01 -5.45060e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 7735.496530 69619.469 0.1 + NxN Ewald Elec. + LJ [F] 499474.244208 38958991.048 55.7 + NxN Ewald Elec. + LJ [V&F] 5055.568272 652168.307 0.9 + NxN LJ [F] 6.984864 314.319 0.0 + NxN LJ [V&F] 0.070496 4.582 0.0 + NxN Ewald Elec. [F] 447501.030096 27297562.836 39.0 + NxN Ewald Elec. [V&F] 4529.323088 380463.139 0.5 + 1,4 nonbonded interactions 85.651713 7708.654 0.0 + Calc Weights 2940.808815 105869.117 0.2 + Spread Q Bspline 62737.254720 125474.509 0.2 + Gather F Bspline 62737.254720 376423.528 0.5 + 3D-FFT 220467.009252 1763736.074 2.5 + Solve PME 998.419968 63898.878 0.1 + Reset In Box 12.233520 36.701 0.0 + CG-CoM 12.272730 36.818 0.0 + Bonds 16.850337 994.170 0.0 + Propers 74.351487 17026.491 0.0 + Impropers 5.100102 1060.821 0.0 + Virial 119.648925 2153.681 0.0 + Stop-CM 0.411705 4.117 0.0 + P-Coupling 98.044605 588.268 0.0 + Calc-Ekin 196.089210 5294.409 0.0 + Lincs 15.750315 945.019 0.0 + Lincs-Mat 83.401668 333.607 0.0 + Constraint-V 979.669593 8817.026 0.0 + Constraint-Vir 96.409278 2313.823 0.0 + Settle 316.056321 116940.839 0.2 + CMAP 2.200044 3740.075 0.0 + Urey-Bradley 59.151183 10824.666 0.0 +----------------------------------------------------------------------------- + Total 69973344.991 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 159610.1 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 9.9%. + The balanceable part of the MD step is 80%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.9%. + Average PME mesh/force load: 0.657 + Part of the total run time spent waiting due to PP/PME imbalance: 7.4 % + +NOTE: 7.9 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You might want to use dynamic load balancing (option -dlb.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 7.4 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 625 0.251 62.654 0.8 + DD comm. load 96 1 581 0.003 0.648 0.0 + DD comm. bounds 96 1 577 0.016 3.881 0.1 + Send X to PME 96 1 50001 0.086 21.346 0.3 + Neighbor search 96 1 626 0.424 105.511 1.4 + Comm. coord. 96 1 49375 2.243 558.867 7.3 + Force 96 1 50001 15.204 3787.810 49.8 + Wait + Comm. F 96 1 50001 2.887 719.313 9.5 + PME mesh * 32 1 50001 12.060 1001.486 13.2 + PME wait for PP * 10.541 875.375 11.5 + Wait + Recv. PME F 96 1 50001 0.583 145.356 1.9 + NB X/F buffer ops. 96 1 148751 0.458 114.095 1.5 + Write traj. 96 1 3 0.001 0.295 0.0 + Update 96 1 50001 0.070 17.382 0.2 + Constraints 96 1 50001 0.199 49.587 0.7 + Comm. energies 96 1 5001 0.458 114.208 1.5 + Rest 0.019 4.784 0.1 +----------------------------------------------------------------------------- + Total 22.903 7607.649 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 100002 3.201 265.827 3.5 + PME spread 32 1 50001 2.058 170.913 2.2 + PME gather 32 1 50001 1.631 135.402 1.8 + PME 3D-FFT 32 1 100002 2.276 189.026 2.5 + PME 3D-FFT Comm. 32 1 200004 2.575 213.813 2.8 + PME solve Elec 32 1 50001 0.290 24.058 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 2931.437 22.903 12799.5 + (ns/day) (hour/ns) +Performance: 377.255 0.064 +Finished mdrun on rank 0 Thu Dec 2 18:29:59 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..01c2e4b167 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,86 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 2948 0 --:--:-- --:--:-- --:--:-- 2948 + 100 673k 100 673k 0 0 4399k 0 --:--:-- --:--:-- --:--:-- 4399k + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Great Red Owns Many ACres of Sand' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 9.9%. + The balanceable part of the MD step is 80%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.9%. + Average PME mesh/force load: 0.657 + Part of the total run time spent waiting due to PP/PME imbalance: 7.4 % + +NOTE: 7.9 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You might want to use dynamic load balancing (option -dlb.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 7.4 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 2931.437 22.903 12799.5 + (ns/day) (hour/ns) +Performance: 377.255 0.064 + +GROMACS reminds you: "We'll celebrate a woman for anything, as long as it's not her talent." (Colleen McCullough) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..6e409129bd --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..d760bb3fe7 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,642 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 293492 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn156 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 1215558636 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 80 + fourier-ny = 80 + fourier-nz = 72 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 141492 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.555 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 + multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 +Minimum cell size due to bonded interactions: 0.542 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 0.694 nm +The maximum allowed number of cells is: X 12 Y 13 Z 11 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 2 Z 1 +The initial domain decomposition cell size is: X 2.24 nm Y 1.18 nm Z 2.66 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.182 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 0.862 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.38 Y 0.73 Z 0.32 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 0.862 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 1773 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 69866 Atoms +Atom distribution over 96 domains: av 727 stddev 38 min 684 max 772 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:25:29 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63927e+03 4.80006e+04 1.36280e+05 -1.11428e+06 3.10538e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.08770e+05 1.76429e+05 -7.32341e+05 -7.32354e+05 2.99940e+02 + Pressure (bar) Constr. rmsd + 9.52853e+02 2.95160e-06 + + +DD step 79 load imb.: force 10.4% pme mesh/force 0.071 + +step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.5 %. + +DD step 9999 vol min/aver 0.679 load imb.: force 5.4% pme mesh/force 0.594 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.80168e+03 8.43395e+03 5.01882e+03 4.83560e+02 -1.28877e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.61029e+03 4.82010e+04 1.31247e+05 -1.10191e+06 3.26691e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01134e+05 1.76909e+05 -7.24224e+05 -7.32086e+05 3.00756e+02 + Pressure (bar) Constr. rmsd + 6.14628e+01 3.08196e-06 + + +step 19200 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 96 domains: av 727 stddev 40 min 687 max 804 + +DD step 19999 load imb.: force 13.8% pme mesh/force 0.636 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.80421e+03 8.30285e+03 5.17129e+03 4.48509e+02 -1.36572e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.64337e+03 4.79994e+04 1.30983e+05 -1.10074e+06 3.41170e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00340e+05 1.76611e+05 -7.23729e+05 -7.31798e+05 3.00249e+02 + Pressure (bar) Constr. rmsd + 1.13780e+02 3.18285e-06 + + +DD step 29999 load imb.: force 13.7% pme mesh/force 0.679 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.85047e+03 8.27063e+03 4.98072e+03 4.72658e+02 -1.31147e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63334e+03 4.78393e+04 1.31734e+05 -1.09979e+06 3.27708e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -8.99046e+05 1.75531e+05 -7.23514e+05 -7.31525e+05 2.98414e+02 + Pressure (bar) Constr. rmsd + 9.06161e+01 3.11711e-06 + + +step 32000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.0 %. + +DD step 39999 vol min/aver 0.651 load imb.: force 32.2% pme mesh/force 0.944 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.85374e+03 8.13441e+03 5.12191e+03 4.91638e+02 -1.34119e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.66693e+03 4.79337e+04 1.31728e+05 -1.10117e+06 3.25088e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00326e+05 1.76336e+05 -7.23990e+05 -7.31243e+05 2.99781e+02 + Pressure (bar) Constr. rmsd + 9.42615e+01 2.66059e-06 + + +DD step 49999 vol min/aver 0.660 load imb.: force 5.1% pme mesh/force 0.576 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:26:39 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.90484e+03 8.17047e+03 4.93171e+03 4.94128e+02 -1.36190e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.65758e+03 4.81582e+04 1.31306e+05 -1.10101e+06 3.37210e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00378e+05 1.76642e+05 -7.23736e+05 -7.30940e+05 3.00302e+02 + Pressure (bar) Constr. rmsd + 7.97402e+01 2.92454e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.02e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.81326e+03 8.22538e+03 5.05667e+03 5.01788e+02 -1.35005e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.64299e+03 4.80703e+04 1.31031e+05 -1.10119e+06 3.29777e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00899e+05 1.76438e+05 -7.24461e+05 -7.31667e+05 2.99955e+02 + Pressure (bar) Constr. rmsd + 5.54942e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 9.09533e+00 9.59508e+00 8.09585e+00 + + Total Virial (kJ/mol) + 5.74929e+04 -3.42870e+00 3.61070e+01 + -3.58010e+00 5.77306e+04 -1.38338e+01 + 3.59612e+01 -1.38364e+01 5.77408e+04 + + Pressure (bar) + 6.54857e+01 1.38023e+00 -2.64279e+00 + 1.38737e+00 5.04452e+01 9.05839e-01 + -2.63594e+00 9.06007e-01 5.05518e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 26445.952320 238013.571 0.1 + NxN Ewald Elec. + LJ [F] 1733167.250576 135187045.545 55.9 + NxN Ewald Elec. + LJ [V&F] 17541.482992 2262851.306 0.9 + NxN LJ [F] 11.187520 503.438 0.0 + NxN LJ [V&F] 0.104640 6.802 0.0 + NxN Ewald Elec. [F] 1519702.985616 92701882.123 38.4 + NxN Ewald Elec. [V&F] 15382.163568 1292101.740 0.5 + 1,4 nonbonded interactions 467.059341 42035.341 0.0 + Calc Weights 10480.109598 377283.946 0.2 + Spread Q Bspline 223575.671424 447151.343 0.2 + Gather F Bspline 223575.671424 1341454.029 0.6 + 3D-FFT 866956.338780 6935650.710 2.9 + Solve PME 2560.051200 163843.277 0.1 + Reset In Box 43.596384 130.789 0.0 + CG-CoM 43.736116 131.208 0.0 + Bonds 89.701794 5292.406 0.0 + Propers 390.407808 89403.388 0.0 + Impropers 28.150563 5855.317 0.0 + Virial 371.004186 6678.075 0.0 + Stop-CM 1.467186 14.672 0.0 + P-Coupling 349.399866 2096.399 0.0 + Calc-Ekin 698.799732 18867.593 0.0 + Lincs 88.651773 5319.106 0.0 + Lincs-Mat 487.809756 1951.239 0.0 + Constraint-V 3493.869876 31444.829 0.0 + Constraint-Vir 340.583103 8173.994 0.0 + Settle 1105.522110 409043.181 0.2 + CMAP 11.200224 19040.381 0.0 + Urey-Bradley 323.606472 59219.984 0.0 +----------------------------------------------------------------------------- + Total 241652485.731 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 285568.3 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 6.5%. + The balanceable part of the MD step is 84%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 5.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.591 + Part of the total run time spent waiting due to PP/PME imbalance: 9.2 % + +NOTE: 5.4 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 9.2 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 625 0.482 120.175 0.5 + DD comm. load 96 1 372 0.004 0.941 0.0 + DD comm. bounds 96 1 366 0.031 7.817 0.0 + Send X to PME 96 1 50001 2.268 564.978 2.4 + Neighbor search 96 1 626 1.197 298.221 1.3 + Comm. coord. 96 1 49375 4.580 1141.039 4.9 + Force 96 1 50001 50.206 12507.962 53.9 + Wait + Comm. F 96 1 50001 6.977 1738.085 7.5 + PME mesh * 32 1 50001 34.734 2884.498 12.4 + PME wait for PP * 34.296 2848.121 12.3 + Wait + Recv. PME F 96 1 50001 0.816 203.386 0.9 + NB X/F buffer ops. 96 1 148751 0.864 215.221 0.9 + Write traj. 96 1 3 0.003 0.666 0.0 + Update 96 1 50001 0.351 87.364 0.4 + Constraints 96 1 50001 0.555 138.214 0.6 + Comm. energies 96 1 5001 1.525 379.937 1.6 +----------------------------------------------------------------------------- + Total 69.811 23189.591 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 100002 9.719 807.107 3.5 + PME spread 32 1 50001 6.136 509.588 2.2 + PME gather 32 1 50001 4.691 389.530 1.7 + PME 3D-FFT 32 1 100002 7.410 615.376 2.7 + PME 3D-FFT Comm. 32 1 200004 5.926 492.156 2.1 + PME solve Elec 32 1 50001 0.810 67.246 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 8935.693 69.811 12799.9 + (ns/day) (hour/ns) +Performance: 123.765 0.194 +Finished mdrun on rank 0 Thu Dec 2 18:26:39 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..f004c0a872 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,86 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 322 0 --:--:-- --:--:-- --:--:-- 321 + 100 2496k 100 2496k 0 0 2827k 0 --:--:-- --:--:-- --:--:-- 2827k + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Protein' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 6.5%. + The balanceable part of the MD step is 84%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 5.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.591 + Part of the total run time spent waiting due to PP/PME imbalance: 9.2 % + +NOTE: 5.4 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 9.2 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 8935.693 69.811 12799.9 + (ns/day) (hour/ns) +Performance: 123.765 0.194 + +GROMACS reminds you: "Energy is a very subtle concept. It is very, very difficult to get right." (Richard Feynman) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..35f675f77f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..f43213f870 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,623 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 375306 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn322 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 1215558636 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 80 + fourier-ny = 80 + fourier-nz = 72 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 141492 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.555 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 + multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 +Minimum cell size due to bonded interactions: 0.542 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 0.694 nm +The maximum allowed number of cells is: X 12 Y 13 Z 11 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 2 Z 1 +The initial domain decomposition cell size is: X 2.24 nm Y 1.18 nm Z 2.66 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.182 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 0.862 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.38 Y 0.73 Z 0.32 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 0.862 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 1773 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 69866 Atoms +Atom distribution over 96 domains: av 727 stddev 38 min 684 max 772 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:27:35 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63927e+03 4.80006e+04 1.36280e+05 -1.11428e+06 3.10538e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.08770e+05 1.76429e+05 -7.32341e+05 -7.32354e+05 2.99940e+02 + Pressure (bar) Constr. rmsd + 9.52853e+02 2.95160e-06 + + +DD step 79 load imb.: force 12.2% pme mesh/force 0.067 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.0 %. + +DD step 9999 vol min/aver 0.654 load imb.: force 4.9% pme mesh/force 0.587 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.84911e+03 8.40999e+03 5.03306e+03 5.07552e+02 -1.38636e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.62868e+03 4.79842e+04 1.30119e+05 -1.10136e+06 3.14383e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.02068e+05 1.77601e+05 -7.24467e+05 -7.32099e+05 3.01932e+02 + Pressure (bar) Constr. rmsd + -1.16532e+02 3.04365e-06 + + +DD step 19999 vol min/aver 0.641 load imb.: force 5.3% pme mesh/force 0.586 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.81086e+03 8.04965e+03 4.96257e+03 4.72285e+02 -1.38060e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.66046e+03 4.81824e+04 1.30398e+05 -1.09957e+06 3.23470e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00177e+05 1.76434e+05 -7.23743e+05 -7.31816e+05 2.99948e+02 + Pressure (bar) Constr. rmsd + 3.34714e+01 3.01230e-06 + + +DD step 29999 vol min/aver 0.638 load imb.: force 5.3% pme mesh/force 0.601 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.82449e+03 8.18456e+03 5.02371e+03 5.01707e+02 -1.28206e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.59743e+03 4.79323e+04 1.31247e+05 -1.10189e+06 3.36697e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01497e+05 1.77812e+05 -7.23685e+05 -7.31553e+05 3.02292e+02 + Pressure (bar) Constr. rmsd + -3.00837e+01 3.10237e-06 + + +DD step 39999 vol min/aver 0.626 load imb.: force 5.5% pme mesh/force 0.583 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.84483e+03 8.30201e+03 5.08157e+03 4.94173e+02 -1.26602e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63020e+03 4.78863e+04 1.32048e+05 -1.10178e+06 3.29788e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00458e+05 1.76703e+05 -7.23755e+05 -7.31238e+05 3.00406e+02 + Pressure (bar) Constr. rmsd + 5.28716e+01 3.04800e-06 + + +DD step 49999 vol min/aver 0.649 load imb.: force 5.2% pme mesh/force 0.583 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:28:43 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.81443e+03 8.19764e+03 5.03645e+03 4.67583e+02 -1.30915e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.71977e+03 4.80965e+04 1.31760e+05 -1.10226e+06 3.35298e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01128e+05 1.77356e+05 -7.23771e+05 -7.30973e+05 3.01516e+02 + Pressure (bar) Constr. rmsd + 2.81500e+01 3.01155e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 1.98e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.83051e+03 8.24628e+03 5.04114e+03 5.00538e+02 -1.33061e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.64746e+03 4.80163e+04 1.30947e+05 -1.10112e+06 3.29638e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00929e+05 1.76477e+05 -7.24452e+05 -7.31670e+05 3.00020e+02 + Pressure (bar) Constr. rmsd + 5.28576e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 9.09478e+00 9.59450e+00 8.09536e+00 + + Total Virial (kJ/mol) + 5.77400e+04 -7.97602e+01 6.82278e+01 + -7.95770e+01 5.78795e+04 -4.11838e+00 + 6.81858e+01 -4.28813e+00 5.75517e+04 + + Pressure (bar) + 5.35202e+01 5.41087e+00 -3.26083e+00 + 5.40229e+00 4.46385e+01 -1.91130e-03 + -3.25888e+00 6.05152e-03 6.04139e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 26489.521062 238405.690 0.1 + NxN Ewald Elec. + LJ [F] 1733059.521600 135178642.685 55.9 + NxN Ewald Elec. + LJ [V&F] 17541.310256 2262829.023 0.9 + NxN LJ [F] 59.980480 2699.122 0.0 + NxN LJ [V&F] 0.595680 38.719 0.0 + NxN Ewald Elec. [F] 1519278.583360 92675993.585 38.4 + NxN Ewald Elec. [V&F] 15377.474416 1291707.851 0.5 + 1,4 nonbonded interactions 467.059341 42035.341 0.0 + Calc Weights 10480.109598 377283.946 0.2 + Spread Q Bspline 223575.671424 447151.343 0.2 + Gather F Bspline 223575.671424 1341454.029 0.6 + 3D-FFT 866956.338780 6935650.710 2.9 + Solve PME 2560.051200 163843.277 0.1 + Reset In Box 43.666250 130.999 0.0 + CG-CoM 43.736116 131.208 0.0 + Bonds 89.701794 5292.406 0.0 + Propers 390.407808 89403.388 0.0 + Impropers 28.150563 5855.317 0.0 + Virial 371.004186 6678.075 0.0 + Stop-CM 1.467186 14.672 0.0 + P-Coupling 349.399866 2096.399 0.0 + Calc-Ekin 698.799732 18867.593 0.0 + Lincs 88.651773 5319.106 0.0 + Lincs-Mat 487.809756 1951.239 0.0 + Constraint-V 3493.869876 31444.829 0.0 + Constraint-Vir 340.583103 8173.994 0.0 + Settle 1105.522110 409043.181 0.2 + CMAP 11.200224 19040.381 0.0 + Urey-Bradley 323.606472 59219.984 0.0 +----------------------------------------------------------------------------- + Total 241620398.091 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 288406.8 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.7%. + The balanceable part of the MD step is 85%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.9%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.594 + Part of the total run time spent waiting due to PP/PME imbalance: 9.1 % + +NOTE: 9.1 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 625 0.498 124.117 0.6 + DD comm. load 96 1 624 0.006 1.402 0.0 + DD comm. bounds 96 1 623 0.049 12.189 0.1 + Send X to PME 96 1 50001 2.012 501.306 2.2 + Neighbor search 96 1 626 1.248 311.031 1.4 + Comm. coord. 96 1 49375 3.544 882.859 3.9 + Force 96 1 50001 51.299 12780.282 57.0 + Wait + Comm. F 96 1 50001 4.908 1222.712 5.5 + PME mesh * 32 1 50001 33.484 2780.685 12.4 + PME wait for PP * 33.160 2753.719 12.3 + Wait + Recv. PME F 96 1 50001 1.000 249.038 1.1 + NB X/F buffer ops. 96 1 148751 0.909 226.376 1.0 + Write traj. 96 1 3 0.003 0.677 0.0 + Update 96 1 50001 0.383 95.495 0.4 + Constraints 96 1 50001 0.574 143.105 0.6 + Comm. energies 96 1 5001 1.086 270.577 1.2 +----------------------------------------------------------------------------- + Total 67.452 22405.913 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 100002 7.635 634.071 2.8 + PME spread 32 1 50001 6.397 531.243 2.4 + PME gather 32 1 50001 4.701 390.390 1.7 + PME 3D-FFT 32 1 100002 7.627 633.419 2.8 + PME 3D-FFT Comm. 32 1 200004 6.212 515.870 2.3 + PME solve Elec 32 1 50001 0.868 72.068 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 8633.706 67.452 12799.8 + (ns/day) (hour/ns) +Performance: 128.094 0.187 +Finished mdrun on rank 0 Thu Dec 2 18:28:43 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..be93b9cf40 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 100 189 0 0 3258 0 --:--:-- --:--:-- --:--:-- 3258 + 100 2496k 100 2496k 0 0 25.6M 0 --:--:-- --:--:-- --:--:-- 25.6M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Protein' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.7%. + The balanceable part of the MD step is 85%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.9%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.594 + Part of the total run time spent waiting due to PP/PME imbalance: 9.1 % + +NOTE: 9.1 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 8633.706 67.452 12799.8 + (ns/day) (hour/ns) +Performance: 128.094 0.187 + +GROMACS reminds you: "During my undergraduate work I concluded that electrostatics is unlikely to be important [for enzymes]" (Arieh Warshel, Nobel lecture 2013) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..b3c830ebbe --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out @@ -0,0 +1,14 @@ + +JOB STATISTICS +============== +Job ID: 223878 +Cluster: snellius +User/Group: casparl/casparl +State: COMPLETED (exit code 0) +Nodes: 1 +Cores per node: 128 +CPU Utilized: 02:31:03 +CPU Efficiency: 54.890f 04:35:12 core-walltime +Job Wall-clock time: 00:02:09 +Memory Utilized: 10.36 GB (estimated maximum) +Memory Efficiency: 4.420f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..26b20de280 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..d1bb27d444 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,597 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 394504 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn331 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1271384452 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 160 + fourier-ny = 280 + fourier-nz = 208 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 2.9207e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.808 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 + multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 +Minimum cell size due to bonded interactions: 0.548 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.010 nm +The maximum allowed number of cells is: X 18 Y 31 Z 23 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 4.55 nm Y 4.00 nm Z 8.02 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 4.000 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.331 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.29 Y 0.33 Z 0.17 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.331 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1165 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm + inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm + inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 165440 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 1403180 Atoms +Atom distribution over 96 domains: av 14616 stddev 219 min 14124 max 14991 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:44 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36790e+05 6.73803e+05 3.13008e+05 1.00469e+04 -1.64137e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.50522e+04 -6.85144e+05 1.84027e+06 -1.81467e+07 6.45472e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57147e+07 3.64375e+06 -1.20709e+07 -1.20710e+07 3.00094e+02 + Pressure (bar) Constr. rmsd + -1.17466e+01 6.01420e-06 + + +DD step 99 load imb.: force 14.4% pme mesh/force 1.016 + +DD step 4999 load imb.: force 15.4% pme mesh/force 0.777 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36566e+05 6.74825e+05 3.13158e+05 1.01018e+04 -1.64063e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.39004e+04 -6.84715e+05 1.84502e+06 -1.81505e+07 6.45102e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57136e+07 3.64258e+06 -1.20710e+07 -1.20659e+07 2.99997e+02 + Pressure (bar) Constr. rmsd + -3.19707e+01 6.04752e-06 + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 9331 18.66200 + +Writing checkpoint, step 9331 at Thu Dec 2 18:19:05 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36471e+05 6.73029e+05 3.12398e+05 1.01284e+04 -1.67253e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46759e+04 -6.83798e+05 1.83843e+06 -1.81442e+07 6.47938e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57148e+07 3.64316e+06 -1.20716e+07 -1.20613e+07 3.00045e+02 + Pressure (bar) Constr. rmsd + -1.03308e+01 6.05750e-06 + + +Energy conservation over simulation part #1 of length 18.662 ns, time 0 to 18.662 ns + Conserved energy drift: 3.69e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 9332 steps using 94 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36484e+05 6.73782e+05 3.12633e+05 1.01127e+04 -1.65712e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46187e+04 -6.84323e+05 1.84203e+06 -1.81477e+07 6.46251e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57143e+07 3.64316e+06 -1.20712e+07 -1.20662e+07 3.00045e+02 + Pressure (bar) Constr. rmsd + -6.93555e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 1.82000e+01 3.20000e+01 2.40816e+01 + + Total Virial (kJ/mol) + 1.21397e+06 -2.74813e+02 1.45535e+03 + -2.71788e+02 1.21139e+06 7.11864e+02 + 1.45101e+03 7.07387e+02 1.22658e+06 + + Pressure (bar) + -1.75264e+01 4.59908e-01 -3.99026e+00 + 4.52742e-01 -8.67363e+00 -1.11088e+00 + -3.97999e+00 -1.10028e+00 5.39333e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 75618.101128 680562.910 0.1 + NxN Ewald Elec. + LJ [F] 7230422.180928 563972930.112 62.2 + NxN Ewald Elec. + LJ [V&F] 74363.119168 9592842.373 1.1 + NxN LJ [F] 8.962272 403.302 0.0 + NxN LJ [V&F] 0.090528 5.884 0.0 + NxN Ewald Elec. [F] 4634961.353760 282732642.579 31.2 + NxN Ewald Elec. [V&F] 47669.393376 4004229.044 0.4 + 1,4 nonbonded interactions 6907.509072 621675.816 0.1 + Calc Weights 39283.427280 1414203.382 0.2 + Spread Q Bspline 838046.448640 1676092.897 0.2 + Gather F Bspline 838046.448640 5028278.692 0.6 + 3D-FFT 4026502.713808 32212021.710 3.6 + Solve PME 3344.588800 214053.683 0.0 + Reset In Box 130.495740 391.487 0.0 + CG-CoM 131.898920 395.697 0.0 + Bonds 1046.546472 61746.242 0.0 + Propers 7423.811304 1700052.789 0.2 + Impropers 104.201112 21673.831 0.0 + Virial 1316.012500 23688.225 0.0 + Stop-CM 2.806360 28.064 0.0 + P-Coupling 1310.570120 7863.421 0.0 + Calc-Ekin 2622.543420 70808.672 0.0 + Lincs 1654.747540 99284.852 0.0 + Lincs-Mat 11057.449536 44229.798 0.0 + Constraint-V 14299.682468 128697.142 0.0 + Constraint-Vir 1266.933265 30406.398 0.0 + Settle 3663.395796 1355456.445 0.1 + CMAP 26.446888 44959.710 0.0 + Urey-Bradley 4938.289096 903706.905 0.1 +----------------------------------------------------------------------------- + Total 906643332.063 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 1341546.1 + av. #atoms communicated per step for LINCS: 2 x 72571.1 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 17.6%. + The balanceable part of the MD step is 63%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 11.1%. + Average PME mesh/force load: 0.936 + Part of the total run time spent waiting due to PP/PME imbalance: 1.2 % + +NOTE: 11.1 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 93 1.281 319.070 0.4 + DD comm. load 96 1 3 0.002 0.489 0.0 + Send X to PME 96 1 9332 1.305 325.150 0.4 + Neighbor search 96 1 94 2.889 719.756 0.8 + Comm. coord. 96 1 9238 4.466 1112.656 1.3 + Force 96 1 9332 198.673 49496.008 57.0 + Wait + Comm. F 96 1 9332 21.339 5316.190 6.1 + PME mesh * 32 1 9332 186.517 15489.192 17.8 + PME wait for PP * 74.787 6210.658 7.2 + Wait + Recv. PME F 96 1 9332 4.362 1086.663 1.3 + NB X/F buffer ops. 96 1 27808 1.571 391.469 0.5 + Write traj. 96 1 3 0.019 4.636 0.0 + Update 96 1 9332 0.749 186.671 0.2 + Constraints 96 1 9332 22.498 5605.118 6.5 + Comm. energies 96 1 935 1.694 422.150 0.5 + Rest 0.458 114.210 0.1 +----------------------------------------------------------------------------- + Total 261.307 86800.313 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 18664 24.907 2068.357 2.4 + PME spread 32 1 9332 42.208 3505.164 4.0 + PME gather 32 1 9332 21.226 1762.684 2.0 + PME 3D-FFT 32 1 18664 38.491 3196.432 3.7 + PME 3D-FFT Comm. 32 1 37328 56.539 4695.237 5.4 + PME solve Elec 32 1 9332 3.089 256.508 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 33447.161 261.307 12800.0 + (ns/day) (hour/ns) +Performance: 6.171 3.889 +Finished mdrun on rank 0 Thu Dec 2 18:19:05 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..fd160b08f3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,642 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 917 0 --:--:-- --:--:-- --:--:-- 917 + 0 36.9M 0 34423 0 0 91794 0 0:07:02 --:--:-- 0:07:02 91794 100 36.9M 100 36.9M 0 0 79.6M 0 --:--:-- --:--:-- --:--:-- 419M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223859 ON tcn331 CANCELLED AT 2021-12-02T18:19:05 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223859.0 ON tcn331 CANCELLED AT 2021-12-02T18:19:05 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..08c1c9c50e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..185ae0d3fa --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,586 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 249613 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn419 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1271384452 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 160 + fourier-ny = 280 + fourier-nz = 208 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 2.9207e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.808 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 + multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 +Minimum cell size due to bonded interactions: 0.548 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.010 nm +The maximum allowed number of cells is: X 18 Y 31 Z 23 +Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 +PME domain decomposition: 4 x 8 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 4.55 nm Y 4.00 nm Z 8.02 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 4.000 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.331 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.29 Y 0.33 Z 0.17 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.331 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1165 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm + inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm + inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 165440 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 1403180 Atoms +Atom distribution over 96 domains: av 14616 stddev 219 min 14124 max 14991 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:23:42 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36790e+05 6.73803e+05 3.13008e+05 1.00469e+04 -1.64137e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.50522e+04 -6.85144e+05 1.84027e+06 -1.81467e+07 6.45472e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57147e+07 3.64375e+06 -1.20709e+07 -1.20710e+07 3.00094e+02 + Pressure (bar) Constr. rmsd + -1.17474e+01 6.01430e-06 + + +DD step 99 load imb.: force 16.3% pme mesh/force 0.794 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 13.1 %. + +DD step 4999 vol min/aver 0.854 load imb.: force 1.2% pme mesh/force 0.870 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.35834e+05 6.72995e+05 3.12311e+05 1.00369e+04 -1.62266e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46356e+04 -6.84886e+05 1.84908e+06 -1.81546e+07 6.48600e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57160e+07 3.64406e+06 -1.20719e+07 -1.20656e+07 3.00120e+02 + Pressure (bar) Constr. rmsd + 1.42799e+01 6.05064e-06 + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 9941 19.88200 + +Writing checkpoint, step 9941 at Thu Dec 2 18:27:49 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36153e+05 6.74064e+05 3.13762e+05 1.02668e+04 -1.66127e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.45323e+04 -6.84552e+05 1.84212e+06 -1.81523e+07 6.43628e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57182e+07 3.64742e+06 -1.20708e+07 -1.20606e+07 3.00396e+02 + Pressure (bar) Constr. rmsd + -1.31996e+01 6.06399e-06 + + +Energy conservation over simulation part #1 of length 19.882 ns, time 0 to 19.882 ns + Conserved energy drift: 3.71e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 9942 steps using 100 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36187e+05 6.73537e+05 3.12750e+05 1.01412e+04 -1.65416e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46424e+04 -6.84342e+05 1.84292e+06 -1.81487e+07 6.46323e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57148e+07 3.64287e+06 -1.20719e+07 -1.20657e+07 3.00021e+02 + Pressure (bar) Constr. rmsd + -2.61446e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 1.82000e+01 3.20000e+01 2.40812e+01 + + Total Virial (kJ/mol) + 1.21064e+06 -1.15758e+03 3.25572e+02 + -1.16524e+03 1.20809e+06 1.81742e+03 + 3.20501e+02 1.81470e+03 1.22745e+06 + + Pressure (bar) + -8.78075e+00 1.67702e+00 -1.84257e+00 + 1.69516e+00 -1.73337e+00 -3.29490e+00 + -1.83056e+00 -3.28844e+00 2.67073e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 81694.001568 735246.014 0.1 + NxN Ewald Elec. + LJ [F] 7728307.916016 602808017.449 62.2 + NxN Ewald Elec. + LJ [V&F] 79317.399632 10231944.553 1.1 + NxN LJ [F] 3.494304 157.244 0.0 + NxN LJ [V&F] 0.035296 2.294 0.0 + NxN Ewald Elec. [F] 4948277.896432 301844951.682 31.2 + NxN Ewald Elec. [V&F] 50785.136336 4265951.452 0.4 + 1,4 nonbonded interactions 7359.028632 662312.577 0.1 + Calc Weights 41851.246680 1506644.880 0.2 + Spread Q Bspline 892826.595840 1785653.192 0.2 + Gather F Bspline 892826.595840 5356959.575 0.6 + 3D-FFT 4289701.026648 34317608.213 3.5 + Solve PME 3563.212800 228045.619 0.0 + Reset In Box 138.914820 416.744 0.0 + CG-CoM 140.318000 420.954 0.0 + Bonds 1114.955532 65782.376 0.0 + Propers 7909.079724 1811179.257 0.2 + Impropers 111.012372 23090.573 0.0 + Virial 1401.870000 25233.660 0.0 + Stop-CM 2.806360 28.064 0.0 + P-Coupling 1396.164100 8376.985 0.0 + Calc-Ekin 2793.731380 75430.747 0.0 + Lincs 1764.916128 105894.968 0.0 + Lincs-Mat 11800.401024 47201.604 0.0 + Constraint-V 15238.903500 137150.131 0.0 + Constraint-Vir 1349.837316 32396.096 0.0 + Settle 3903.023748 1444118.787 0.1 + CMAP 28.175628 47898.568 0.0 + Urey-Bradley 5261.087676 962779.045 0.1 +----------------------------------------------------------------------------- + Total 968530893.303 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 1447145.7 + av. #atoms communicated per step for LINCS: 2 x 74952.7 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 2.7%. + The balanceable part of the MD step is 89%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 2.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.868 + Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 99 1.371 341.555 0.4 + DD comm. load 96 1 98 0.004 1.079 0.0 + DD comm. bounds 96 1 97 0.028 6.989 0.0 + Send X to PME 96 1 9942 2.357 587.233 0.7 + Neighbor search 96 1 100 3.126 778.806 0.9 + Comm. coord. 96 1 9842 3.958 986.001 1.2 + Force 96 1 9942 211.545 52703.176 64.0 + Wait + Comm. F 96 1 9942 7.258 1808.094 2.2 + PME mesh * 32 1 9942 192.142 15956.385 19.4 + PME wait for PP * 55.601 4617.342 5.6 + Wait + Recv. PME F 96 1 9942 2.731 680.333 0.8 + NB X/F buffer ops. 96 1 29626 2.055 511.911 0.6 + Write traj. 96 1 3 0.025 6.306 0.0 + Update 96 1 9942 1.335 332.670 0.4 + Constraints 96 1 9942 10.501 2616.200 3.2 + Comm. energies 96 1 996 0.937 233.393 0.3 + Rest 0.521 129.781 0.2 +----------------------------------------------------------------------------- + Total 247.752 82298.037 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 19884 20.395 1693.669 2.1 + PME spread 32 1 9942 44.772 3718.085 4.5 + PME gather 32 1 9942 22.867 1899.017 2.3 + PME 3D-FFT 32 1 19884 40.818 3389.688 4.1 + PME 3D-FFT Comm. 32 1 39768 59.928 4976.717 6.0 + PME solve Elec 32 1 9942 3.292 273.366 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 31712.066 247.752 12799.9 + (ns/day) (hour/ns) +Performance: 6.934 3.461 +Finished mdrun on rank 0 Thu Dec 2 18:27:49 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..a9e80b41b2 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,826 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 827 0 --:--:-- --:--:-- --:--:-- 827 + 100 36.9M 100 36.9M 0 0 72.3M 0 --:--:-- --:--:-- --:--:-- 72.3M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223860 ON tcn419 CANCELLED AT 2021-12-02T18:27:49 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223860.0 ON tcn419 CANCELLED AT 2021-12-02T18:27:49 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..c999e187aa --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..614067c225 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,606 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 297336 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn356 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1993 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 5000 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.9 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.9 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.9 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 1e-05 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.683 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 + multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 +Minimum cell size due to bonded interactions: 0.546 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.27 +Will use 84 particle-particle and 44 PME only ranks +This is a guess, check the performance at the end of the log file +Using 44 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 84 cells with a minimum initial size of 0.854 nm +The maximum allowed number of cells is: X 24 Y 18 Z 19 +Domain decomposition grid 4 x 3 x 7, separate PME ranks 44 +PME domain decomposition: 4 x 11 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 5.32 nm Y 5.36 nm Z 2.39 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 1.010 nm + atoms separated by up to 5 constraints (-rcon) 2.385 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.010 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.19 Y 0.19 Z 0.42 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 1.010 nm + atoms separated by up to 5 constraints (-rcon) 1.010 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.288146 nm for Ewald +Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 +Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 + +Generated table with 1005 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm + inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm + inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 84 domains: av 5540 stddev 2357 min 177 max 7443 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:23:32 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08796e+06 6.67196e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50866e+06 1.23979e+06 -3.26886e+06 -3.26888e+06 2.99959e+02 + Pressure (bar) Constr. rmsd + 1.10122e+02 1.47483e-04 + + +DD step 79 load imb.: force 48.9% pme mesh/force 0.739 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.6 %. +step 3040: timed with pme grid 192 144 144, coulomb cutoff 0.900: 705.7 M-cycles +step 3040: the domain decompostion limits the PME load balancing to a coulomb cut-off of 0.900 + optimal pme grid 192 144 144, coulomb cutoff 0.900 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.78728e+04 3.88770e+05 1.74084e+05 5.44568e+03 -6.63388e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.26452e+04 -4.24638e+05 2.41171e+05 -5.07943e+06 6.70947e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50362e+06 1.23369e+06 -3.26993e+06 -3.33428e+06 2.98484e+02 + Pressure (bar) Constr. rmsd + -1.00095e+02 1.46178e-04 + + +DD step 9999 vol min/aver 0.496 load imb.: force 12.5% pme mesh/force 0.914 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:24:27 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.78294e+04 3.90028e+05 1.73756e+05 5.19211e+03 -6.38404e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28882e+04 -4.24596e+05 2.41094e+05 -5.08204e+06 6.69205e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50531e+06 1.23464e+06 -3.27067e+06 -3.39472e+06 2.98713e+02 + Pressure (bar) Constr. rmsd + -2.58119e+01 1.46184e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.35e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.79417e+04 3.88840e+05 1.73888e+05 5.39766e+03 -6.40156e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28368e+04 -4.24582e+05 2.42182e+05 -5.08217e+06 6.70532e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50501e+06 1.23364e+06 -3.27137e+06 -3.33426e+06 2.98471e+02 + Pressure (bar) Constr. rmsd + -3.69467e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.12558e+01 1.60643e+01 1.66786e+01 + + Total Virial (kJ/mol) + 4.15316e+05 4.91672e+02 1.24211e+02 + 4.91641e+02 4.14968e+05 -9.87797e+02 + 1.24231e+02 -9.87685e+02 4.22356e+05 + + Pressure (bar) + -6.19689e+01 -2.81748e+00 -4.05870e+00 + -2.81730e+00 -6.12189e+01 4.12829e+00 + -4.05881e+00 4.12764e+00 1.23477e+01 + + + P P - P M E L O A D B A L A N C I N G + + NOTE: The PP/PME load balancing was limited by the domain decompostion, + you might not have reached a good load balance. + Try different mdrun -dd settings or lower the -dds value. + + PP/PME load balancing changed the cut-off and PME settings: + particle-particle PME + rcoulomb rlist grid spacing 1/beta + initial 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm + final 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm + cost-ratio 1.00 1.00 + (note that these numbers concern only part of the total PP and PME load) + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 21807.844830 196270.603 0.1 + NxN Ewald Elec. + LJ [F] 2231260.435984 147263188.775 84.9 + NxN Ewald Elec. + LJ [V&F] 22761.229856 2435451.595 1.4 + NxN LJ [F] 25.505472 841.681 0.0 + NxN LJ [V&F] 0.271168 11.660 0.0 + NxN Ewald Elec. [F] 59715.200464 3642627.228 2.1 + NxN Ewald Elec. [V&F] 608.779616 51137.488 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.2 + Calc Weights 13963.366197 502681.183 0.3 + Spread Q Bspline 297885.145536 595770.291 0.3 + Gather F Bspline 297885.145536 1787310.873 1.0 + 3D-FFT 1745964.959038 13967719.672 8.1 + Solve PME 3041.584128 194661.384 0.1 + Reset In Box 58.174875 174.525 0.0 + CG-CoM 58.640274 175.921 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.6 + Impropers 58.315831 12129.693 0.0 + Virial 469.648179 8453.667 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4303.550584 258213.035 0.1 + Lincs-Mat 72669.549132 290678.197 0.2 + Constraint-V 8607.101168 77463.911 0.0 + Constraint-Vir 430.742296 10337.815 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.4 +----------------------------------------------------------------------------- + Total 173511926.127 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 546368.2 + av. #atoms communicated per step for LINCS: 2 x 33894.5 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 8.1%. + The balanceable part of the MD step is 77%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 6.2%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.949 + Part of the total run time spent waiting due to PP/PME imbalance: 1.4 % + +NOTE: 6.2 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 84 MPI ranks doing PP, and +on 44 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 84 1 125 0.737 160.672 0.9 + DD comm. load 84 1 124 0.007 1.595 0.0 + DD comm. bounds 84 1 123 0.025 5.542 0.0 + Send X to PME 84 1 10001 0.599 130.598 0.7 + Neighbor search 84 1 126 0.931 202.982 1.1 + Comm. coord. 84 1 9875 1.424 310.363 1.7 + Force 84 1 10001 38.018 8287.687 44.5 + Wait + Comm. F 84 1 10001 2.987 651.162 3.5 + PME mesh * 44 1 10001 40.361 4608.705 24.7 + PME wait for PP * 15.760 1799.601 9.7 + Wait + Recv. PME F 84 1 10001 1.113 242.560 1.3 + NB X/F buffer ops. 84 1 29751 0.542 118.060 0.6 + Write traj. 84 1 3 0.021 4.543 0.0 + Update 84 1 10001 0.404 87.998 0.5 + Constraints 84 1 10001 8.234 1794.922 9.6 + Comm. energies 84 1 1001 0.921 200.808 1.1 + Rest 0.164 35.678 0.2 +----------------------------------------------------------------------------- + Total 56.127 18644.070 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 44 1 20002 7.805 891.223 4.8 + PME spread 44 1 10001 6.392 729.871 3.9 + PME gather 44 1 10001 6.084 694.690 3.7 + PME 3D-FFT 44 1 20002 11.346 1295.538 6.9 + PME 3D-FFT Comm. 44 1 40004 7.765 886.661 4.8 + PME solve Elec 44 1 10001 0.950 108.525 0.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 7184.147 56.127 12799.8 + (ns/day) (hour/ns) +Performance: 30.790 0.779 +Finished mdrun on rank 0 Thu Dec 2 18:24:28 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..9c94019b60 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 915 0 --:--:-- --:--:-- --:--:-- 915 + 100 15.4M 100 15.4M 0 0 31.3M 0 --:--:-- --:--:-- --:--:-- 31.3M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 2020.4 (single precision) +Note: file tpx version 119, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 8.1%. + The balanceable part of the MD step is 77%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 6.2%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.949 + Part of the total run time spent waiting due to PP/PME imbalance: 1.4 % + +NOTE: 6.2 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + Core t (s) Wall t (s) (%) + Time: 7184.147 56.127 12799.8 + (ns/day) (hour/ns) +Performance: 30.790 0.779 + +GROMACS reminds you: "Don't be afraid of hard work. Nothing worthwhile comes easily. Don't let others discourage you or tell you that you can't do it. In my day I was told women didn't go into chemistry. I saw no reason why we couldn't." (Gertrude Elion) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..f8e5c82d36 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out @@ -0,0 +1,14 @@ + +JOB STATISTICS +============== +Job ID: 223863 +Cluster: snellius +User/Group: casparl/casparl +State: COMPLETED (exit code 0) +Nodes: 1 +Cores per node: 128 +CPU Utilized: 02:12:09 +CPU Efficiency: 55.310f 03:58:56 core-walltime +Job Wall-clock time: 00:01:52 +Memory Utilized: 14.08 GB (estimated maximum) +Memory Efficiency: 6.010f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..b7887f3f2e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..b1337117be --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,607 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 373667 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn322 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1993 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 5000 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.9 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.9 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.9 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 1e-05 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.683 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 + multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 +Minimum cell size due to bonded interactions: 0.546 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.27 +Will use 84 particle-particle and 44 PME only ranks +This is a guess, check the performance at the end of the log file +Using 44 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 84 cells with a minimum initial size of 0.854 nm +The maximum allowed number of cells is: X 24 Y 18 Z 19 +Domain decomposition grid 4 x 3 x 7, separate PME ranks 44 +PME domain decomposition: 4 x 11 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 5.32 nm Y 5.36 nm Z 2.39 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 1.010 nm + atoms separated by up to 5 constraints (-rcon) 2.385 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.010 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.19 Y 0.19 Z 0.42 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 1.010 nm + atoms separated by up to 5 constraints (-rcon) 1.010 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.288146 nm for Ewald +Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 +Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 + +Generated table with 1005 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm + inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm + inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 84 domains: av 5540 stddev 2357 min 177 max 7443 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:23:41 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08796e+06 6.67196e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50866e+06 1.23979e+06 -3.26886e+06 -3.26888e+06 2.99959e+02 + Pressure (bar) Constr. rmsd + 1.10122e+02 1.47483e-04 + + +DD step 79 load imb.: force 48.8% pme mesh/force 0.656 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.4 %. +step 3040: timed with pme grid 192 144 144, coulomb cutoff 0.900: 972.2 M-cycles +step 3200: timed with pme grid 168 128 128, coulomb cutoff 0.978: 924.7 M-cycles +step 3200: the domain decompostion limits the PME load balancing to a coulomb cut-off of 0.997 +step 3200 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 84 domains: av 5540 stddev 2266 min 216 max 7314 +step 3360: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1201.5 M-cycles +step 3520: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1152.9 M-cycles +step 3680: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1098.8 M-cycles +step 3840: timed with pme grid 192 144 144, coulomb cutoff 0.900: 998.6 M-cycles + optimal pme grid 168 128 128, coulomb cutoff 0.978 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.76516e+04 3.88130e+05 1.74095e+05 5.30576e+03 -6.29404e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28011e+04 -4.23546e+05 2.43065e+05 -5.06160e+06 4.75005e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50289e+06 1.23252e+06 -3.27037e+06 -3.33361e+06 2.98200e+02 + Pressure (bar) Constr. rmsd + -8.86945e+01 1.46204e-04 + +step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 8.8 %. + +DD load balancing is limited by minimum cell size in dimension Z +DD step 9999 vol min/aver 0.621! load imb.: force 16.8% pme mesh/force 0.726 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:25:00 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.79734e+04 3.89763e+05 1.73850e+05 5.39815e+03 -6.46173e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28358e+04 -4.24800e+05 2.39499e+05 -5.05754e+06 4.71243e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50236e+06 1.23241e+06 -3.26995e+06 -3.39263e+06 2.98173e+02 + Pressure (bar) Constr. rmsd + -8.28398e+01 1.46065e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.33e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.79470e+04 3.89123e+05 1.73915e+05 5.40015e+03 -6.41337e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.27882e+04 -4.24541e+05 2.43019e+05 -5.06960e+06 5.37846e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50458e+06 1.23355e+06 -3.27102e+06 -3.33346e+06 2.98450e+02 + Pressure (bar) Constr. rmsd + -3.94405e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.12563e+01 1.60647e+01 1.66790e+01 + + Total Virial (kJ/mol) + 4.13407e+05 1.20910e+03 -4.56708e+02 + 1.20911e+03 4.17003e+05 -2.53581e+02 + -4.56453e+02 -2.53444e+02 4.23424e+05 + + Pressure (bar) + -5.02271e+01 -6.88177e+00 3.67088e-01 + -6.88185e+00 -7.27010e+01 4.03901e-01 + 3.65602e-01 4.03105e-01 4.60660e+00 + + + P P - P M E L O A D B A L A N C I N G + + PP/PME load balancing changed the cut-off and PME settings: + particle-particle PME + rcoulomb rlist grid spacing 1/beta + initial 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm + final 0.978 nm 0.979 nm 168 128 128 0.130 nm 0.313 nm + cost-ratio 1.28 0.69 + (note that these numbers concern only part of the total PP and PME load) + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 23738.647522 213647.828 0.1 + NxN Ewald Elec. + LJ [F] 2502784.068624 165183748.529 87.4 + NxN Ewald Elec. + LJ [V&F] 25517.166464 2730336.812 1.4 + NxN LJ [F] 19.760864 652.109 0.0 + NxN LJ [V&F] 0.207136 8.907 0.0 + NxN Ewald Elec. [F] 65152.831376 3974322.714 2.1 + NxN Ewald Elec. [V&F] 663.879520 55765.880 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.2 + Calc Weights 13963.366197 502681.183 0.3 + Spread Q Bspline 297885.145536 595770.291 0.3 + Gather F Bspline 297885.145536 1787310.873 0.9 + 3D-FFT 1361141.573702 10889132.590 5.8 + Solve PME 2580.143104 165129.159 0.1 + Reset In Box 57.709476 173.128 0.0 + CG-CoM 58.640274 175.921 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.5 + Impropers 58.315831 12129.693 0.0 + Virial 469.648179 8453.667 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4309.596716 258575.803 0.1 + Lincs-Mat 72898.328700 291593.315 0.2 + Constraint-V 8619.193432 77572.741 0.0 + Constraint-Vir 431.346596 10352.318 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.4 +----------------------------------------------------------------------------- + Total 188974160.390 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 522131.9 + av. #atoms communicated per step for LINCS: 2 x 33370.1 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 12.2%. + The balanceable part of the MD step is 71%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 8.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.758 + Part of the total run time spent waiting due to PP/PME imbalance: 6.5 % + +NOTE: 8.7 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 6.5 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 84 MPI ranks doing PP, and +on 44 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 84 1 125 4.782 1042.380 3.9 + DD comm. load 84 1 65 0.003 0.601 0.0 + DD comm. bounds 84 1 63 0.012 2.631 0.0 + Send X to PME 84 1 10001 0.903 196.764 0.7 + Neighbor search 84 1 126 1.175 256.080 1.0 + Comm. coord. 84 1 9875 1.490 324.755 1.2 + Force 84 1 10001 45.734 9969.440 37.4 + Wait + Comm. F 84 1 10001 8.404 1831.996 6.9 + PME mesh * 44 1 10001 36.029 4113.908 15.4 + PME wait for PP * 44.204 5047.448 18.9 + Wait + Recv. PME F 84 1 10001 1.522 331.849 1.2 + NB X/F buffer ops. 84 1 29751 0.555 120.949 0.5 + Write traj. 84 1 3 0.024 5.281 0.0 + Update 84 1 10001 0.409 89.157 0.3 + Constraints 84 1 10001 13.933 3037.187 11.4 + Comm. energies 84 1 1001 1.128 245.970 0.9 + Rest 0.161 34.992 0.1 +----------------------------------------------------------------------------- + Total 80.233 26651.478 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 44 1 20002 8.106 925.617 3.5 + PME spread 44 1 10001 6.521 744.606 2.8 + PME gather 44 1 10001 5.222 596.275 2.2 + PME 3D-FFT 44 1 20002 9.401 1073.494 4.0 + PME 3D-FFT Comm. 44 1 40004 5.938 677.984 2.5 + PME solve Elec 44 1 10001 0.823 94.016 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 10269.661 80.233 12799.7 + (ns/day) (hour/ns) +Performance: 21.539 1.114 +Finished mdrun on rank 0 Thu Dec 2 18:25:02 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..df8880a2e6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,86 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 3327 0 --:--:-- --:--:-- --:--:-- 3327 + 100 15.4M 100 15.4M 0 0 116M 0 --:--:-- --:--:-- --:--:-- 116M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 2020.4 (single precision) +Note: file tpx version 119, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 12.2%. + The balanceable part of the MD step is 71%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 8.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.758 + Part of the total run time spent waiting due to PP/PME imbalance: 6.5 % + +NOTE: 8.7 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. +NOTE: 6.5 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 10269.661 80.233 12799.7 + (ns/day) (hour/ns) +Performance: 21.539 1.114 + +GROMACS reminds you: "Uh-oh .... Right Again" (Laurie Anderson) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..42d309d249 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..178cfc4a96 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,588 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 28384 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn425 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3388306649 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.800 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 + multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 +Minimum cell size due to bonded interactions: 0.551 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.18 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.000 nm +The maximum allowed number of cells is: X 21 Y 16 Z 16 +Domain decomposition grid 8 x 4 x 3, separate PME ranks 32 +PME domain decomposition: 8 x 4 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 2.67 nm Y 4.03 nm Z 5.59 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.307 nm + atoms separated by up to 5 constraints (-rcon) 2.669 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.307 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.49 Y 0.32 Z 0.23 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.307 nm + atoms separated by up to 5 constraints (-rcon) 1.307 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1153 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm + inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 96 domains: av 4847 stddev 1116 min 1849 max 6464 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:25:36 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.80213e+04 3.88661e+05 1.74053e+05 5.44656e+03 -6.22570e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03908e+06 2.24925e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.55820e+06 1.23097e+06 -3.32723e+06 -3.32722e+06 2.97824e+02 + Pressure (bar) Constr. rmsd + -7.35038e+01 1.46222e-04 + + +DD step 99 load imb.: force 46.0% pme mesh/force 0.510 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 28.7 %. + +DD step 4999 vol min/aver 0.605 load imb.: force 3.8% pme mesh/force 0.675 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.74399e+04 3.88689e+05 1.73740e+05 5.43166e+03 -6.30091e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29345e+04 -4.24332e+05 1.92024e+05 -5.04523e+06 2.25712e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56304e+06 1.23323e+06 -3.32981e+06 -3.38667e+06 2.98371e+02 + Pressure (bar) Constr. rmsd + -3.03027e+01 1.46574e-04 + + +DD step 9999 vol min/aver 0.672 load imb.: force 1.4% pme mesh/force 0.696 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:27:18 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.77592e+04 3.88981e+05 1.74122e+05 5.51927e+03 -6.42636e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28432e+04 -4.24152e+05 1.92248e+05 -5.04514e+06 2.25622e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56168e+06 1.23232e+06 -3.32936e+06 -3.44611e+06 2.98151e+02 + Pressure (bar) Constr. rmsd + -5.24072e+01 1.46685e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.28e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.75855e+04 3.88249e+05 1.73965e+05 5.40793e+03 -6.34341e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29696e+04 -4.24058e+05 1.91669e+05 -5.04459e+06 2.24639e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56268e+06 1.23364e+06 -3.32904e+06 -3.38670e+06 2.98471e+02 + Pressure (bar) Constr. rmsd + -5.13916e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.13182e+01 1.61114e+01 1.67275e+01 + + Total Virial (kJ/mol) + 4.18856e+05 -4.72428e+02 -1.50109e+03 + -4.72360e+02 4.18929e+05 8.97151e+00 + -1.50089e+03 9.04254e+00 4.22530e+05 + + Pressure (bar) + -8.15459e+01 3.10718e+00 5.88578e+00 + 3.10679e+00 -8.31160e+01 -8.78117e-01 + 5.88465e+00 -8.78530e-01 1.04871e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 24533.744294 220803.699 0.1 + NxN Ewald Elec. + LJ [F] 4094790.856992 319393686.845 92.0 + NxN Ewald Elec. + LJ [V&F] 41775.524240 5389042.627 1.6 + NxN LJ [F] 24.064128 1082.886 0.0 + NxN LJ [V&F] 0.243072 15.800 0.0 + NxN Ewald Elec. [F] 39464.564832 2407338.455 0.7 + NxN Ewald Elec. [V&F] 402.638256 33821.614 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.1 + Calc Weights 13963.366197 502681.183 0.1 + Spread Q Bspline 297885.145536 595770.291 0.2 + Gather F Bspline 297885.145536 1787310.873 0.5 + 3D-FFT 1745964.959038 13967719.672 4.0 + Solve PME 1106.030592 70785.958 0.0 + Reset In Box 46.539900 139.620 0.0 + CG-CoM 47.005299 141.016 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.3 + Impropers 58.315831 12129.693 0.0 + Virial 470.188719 8463.397 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4298.578875 257914.733 0.1 + Lincs-Mat 72578.167692 290312.671 0.1 + Constraint-V 8597.157750 77374.420 0.0 + Constraint-Vir 430.244865 10325.877 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.2 +----------------------------------------------------------------------------- + Total 347243488.258 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 642227.3 + av. #atoms communicated per step for LINCS: 2 x 32985.4 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.7%. + The balanceable part of the MD step is 86%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.0%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.692 + Part of the total run time spent waiting due to PP/PME imbalance: 6.8 % + +NOTE: 6.8 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 100 0.644 160.320 0.5 + DD comm. load 96 1 99 0.004 0.923 0.0 + DD comm. bounds 96 1 98 0.015 3.673 0.0 + Send X to PME 96 1 10001 1.463 364.517 1.1 + Neighbor search 96 1 101 0.965 240.379 0.7 + Comm. coord. 96 1 9900 2.025 504.580 1.5 + Force 96 1 10001 82.422 20534.275 59.9 + Wait + Comm. F 96 1 10001 3.867 963.484 2.8 + PME mesh * 32 1 10001 59.734 4960.605 14.5 + PME wait for PP * 43.533 3615.197 10.5 + Wait + Recv. PME F 96 1 10001 0.486 121.007 0.4 + NB X/F buffer ops. 96 1 29801 0.666 165.814 0.5 + Write traj. 96 1 3 0.020 5.004 0.0 + Update 96 1 10001 0.500 124.690 0.4 + Constraints 96 1 10001 9.255 2305.621 6.7 + Comm. energies 96 1 1001 0.766 190.955 0.6 + Rest 0.171 42.551 0.1 +----------------------------------------------------------------------------- + Total 103.269 34303.722 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 20002 6.420 533.153 1.6 + PME spread 32 1 10001 8.612 715.169 2.1 + PME gather 32 1 10001 7.223 599.870 1.7 + PME 3D-FFT 32 1 20002 16.427 1364.185 4.0 + PME 3D-FFT Comm. 32 1 40004 19.612 1628.680 4.7 + PME solve Elec 32 1 10001 1.412 117.296 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 13218.297 103.269 12799.9 + (ns/day) (hour/ns) +Performance: 16.735 1.434 +Finished mdrun on rank 0 Thu Dec 2 18:27:19 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..f7d827766b --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 790 0 --:--:-- --:--:-- --:--:-- 790 + 100 15.5M 100 15.5M 0 0 33.5M 0 --:--:-- --:--:-- --:--:-- 33.5M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.7%. + The balanceable part of the MD step is 86%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.0%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.692 + Part of the total run time spent waiting due to PP/PME imbalance: 6.8 % + +NOTE: 6.8 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 13218.297 103.269 12799.9 + (ns/day) (hour/ns) +Performance: 16.735 1.434 + +GROMACS reminds you: "The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men." (Pulp Fiction) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..b79382e1ab --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..d449ac4a76 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,579 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 298662 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn356 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3388306649 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.800 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 + multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 +Minimum cell size due to bonded interactions: 0.551 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.18 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.000 nm +The maximum allowed number of cells is: X 21 Y 16 Z 16 +Domain decomposition grid 8 x 4 x 3, separate PME ranks 32 +PME domain decomposition: 8 x 4 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 Z 1 +The initial domain decomposition cell size is: X 2.67 nm Y 4.03 nm Z 5.59 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.307 nm + atoms separated by up to 5 constraints (-rcon) 2.669 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 Z 1 +The minimum size for domain decomposition cells is 1.307 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.49 Y 0.32 Z 0.23 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.307 nm + atoms separated by up to 5 constraints (-rcon) 1.307 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1153 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm + inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 96 domains: av 4847 stddev 1116 min 1849 max 6464 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:25:33 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.80213e+04 3.88661e+05 1.74053e+05 5.44656e+03 -6.22570e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03908e+06 2.24925e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.55820e+06 1.23097e+06 -3.32723e+06 -3.32722e+06 2.97824e+02 + Pressure (bar) Constr. rmsd + -7.35038e+01 1.46222e-04 + + +DD step 99 load imb.: force 41.2% pme mesh/force 0.565 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 26.5 %. + +DD step 4999 vol min/aver 0.701 load imb.: force 2.0% pme mesh/force 0.728 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.72168e+04 3.86850e+05 1.74094e+05 5.28469e+03 -6.38371e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29385e+04 -4.23658e+05 1.92200e+05 -5.04457e+06 2.23741e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56365e+06 1.23513e+06 -3.32852e+06 -3.38686e+06 2.98832e+02 + Pressure (bar) Constr. rmsd + -8.93446e+01 1.46294e-04 + + +DD step 9999 vol min/aver 0.706 load imb.: force 1.4% pme mesh/force 0.724 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:27:11 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.69043e+04 3.87940e+05 1.74084e+05 5.35483e+03 -6.32730e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33251e+04 -4.22513e+05 1.91580e+05 -5.04503e+06 2.23749e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56231e+06 1.23381e+06 -3.32849e+06 -3.44624e+06 2.98513e+02 + Pressure (bar) Constr. rmsd + -4.43776e+01 1.46382e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.28e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.75727e+04 3.88046e+05 1.73833e+05 5.41244e+03 -6.36429e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.30957e+04 -4.23442e+05 1.91833e+05 -5.04459e+06 2.24431e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56216e+06 1.23370e+06 -3.32846e+06 -3.38672e+06 2.98485e+02 + Pressure (bar) Constr. rmsd + -5.56910e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.13204e+01 1.61131e+01 1.67292e+01 + + Total Virial (kJ/mol) + 4.19729e+05 6.02884e+02 -2.35005e+01 + 6.02938e+02 4.19714e+05 -5.62567e+01 + -2.36066e+01 -5.62772e+01 4.23154e+05 + + Pressure (bar) + -8.70949e+01 -3.06247e+00 -2.76696e+00 + -3.06278e+00 -8.64680e+01 -4.21049e-01 + -2.76635e+00 -4.20931e-01 6.48997e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 24518.743126 220668.688 0.1 + NxN Ewald Elec. + LJ [F] 4090554.821232 319063276.056 92.0 + NxN Ewald Elec. + LJ [V&F] 41732.485632 5383490.647 1.6 + NxN LJ [F] 28.087488 1263.937 0.0 + NxN LJ [V&F] 0.283712 18.441 0.0 + NxN Ewald Elec. [F] 39552.009552 2412672.583 0.7 + NxN Ewald Elec. [V&F] 403.592544 33901.774 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.1 + Calc Weights 13963.366197 502681.183 0.1 + Spread Q Bspline 297885.145536 595770.291 0.2 + Gather F Bspline 297885.145536 1787310.873 0.5 + 3D-FFT 1745964.959038 13967719.672 4.0 + Solve PME 1106.030592 70785.958 0.0 + Reset In Box 46.539900 139.620 0.0 + CG-CoM 47.005299 141.016 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.3 + Impropers 58.315831 12129.693 0.0 + Virial 470.188719 8463.397 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4299.660309 257979.619 0.1 + Lincs-Mat 72610.475964 290441.904 0.1 + Constraint-V 8599.320618 77393.886 0.0 + Constraint-Vir 430.353039 10328.473 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.2 +----------------------------------------------------------------------------- + Total 346913204.639 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 642459.1 + av. #atoms communicated per step for LINCS: 2 x 33043.0 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.2%. + The balanceable part of the MD step is 86%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 3.6%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.728 + Part of the total run time spent waiting due to PP/PME imbalance: 6.0 % + +NOTE: 6.0 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 100 0.677 168.636 0.5 + DD comm. load 96 1 99 0.005 1.188 0.0 + DD comm. bounds 96 1 98 0.026 6.569 0.0 + Send X to PME 96 1 10001 1.382 344.276 1.0 + Neighbor search 96 1 101 0.889 221.373 0.7 + Comm. coord. 96 1 9900 1.912 476.314 1.4 + Force 96 1 10001 79.040 19691.648 59.7 + Wait + Comm. F 96 1 10001 3.696 920.914 2.8 + PME mesh * 32 1 10001 60.422 5017.761 15.2 + PME wait for PP * 38.824 3224.129 9.8 + Wait + Recv. PME F 96 1 10001 0.787 196.016 0.6 + NB X/F buffer ops. 96 1 29801 0.628 156.504 0.5 + Write traj. 96 1 3 0.018 4.464 0.0 + Update 96 1 10001 0.469 116.742 0.4 + Constraints 96 1 10001 8.902 2217.854 6.7 + Comm. energies 96 1 1001 0.660 164.492 0.5 + Rest 0.162 40.353 0.1 +----------------------------------------------------------------------------- + Total 99.253 32969.791 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 20002 6.226 517.024 1.6 + PME spread 32 1 10001 7.893 655.512 2.0 + PME gather 32 1 10001 8.090 671.861 2.0 + PME 3D-FFT 32 1 20002 16.469 1367.669 4.1 + PME 3D-FFT Comm. 32 1 40004 20.395 1693.708 5.1 + PME solve Elec 32 1 10001 1.325 109.999 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 12704.324 99.253 12799.9 + (ns/day) (hour/ns) +Performance: 17.412 1.378 +Finished mdrun on rank 0 Thu Dec 2 18:27:12 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..ed6bdfd5d3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 972 0 --:--:-- --:--:-- --:--:-- 972 + 31 15.5M 31 4951k 0 0 11.3M 0 0:00:01 --:--:-- 0:00:01 11.3M 100 15.5M 100 15.5M 0 0 34.5M 0 --:--:-- --:--:-- --:--:-- 445M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.2%. + The balanceable part of the MD step is 86%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 3.6%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.728 + Part of the total run time spent waiting due to PP/PME imbalance: 6.0 % + +NOTE: 6.0 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 12704.324 99.253 12799.9 + (ns/day) (hour/ns) +Performance: 17.412 1.378 + +GROMACS reminds you: "Hey Man You Know, I'm Really OK" (Offspring) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..4e9ef3b298 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..2f08f4e47b --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,590 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 383044 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn331 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3448832404 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 384 + fourier-ny = 384 + fourier-nz = 128 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 6.37861e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.821 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 + multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 +Minimum cell size due to bonded interactions: 0.555 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.026 nm +The maximum allowed number of cells is: X 42 Y 43 Z 14 +Domain decomposition grid 32 x 3 x 1, separate PME ranks 32 +PME domain decomposition: 32 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 +The initial domain decomposition cell size is: X 1.36 nm Y 15.00 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 1.363 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 +The minimum size for domain decomposition cells is 0.959 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.70 Y 0.06 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 0.959 nm + atoms separated by up to 5 constraints (-rcon) 0.959 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.001 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm + inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 573928 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 2997924 Atoms +Atom distribution over 96 domains: av 31228 stddev 293 min 30826 max 31810 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:08:42 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39630e+05 2.30394e+06 1.04149e+06 2.71773e+04 -2.47970e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07430e+05 -3.34243e+06 2.45027e+06 -3.22734e+07 1.36488e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89342e+07 7.96080e+06 -2.09734e+07 -2.09734e+07 3.00211e+02 + Pressure (bar) Constr. rmsd + 8.45605e+00 9.79920e-06 + + +DD step 99 load imb.: force 9.7% pme mesh/force 1.013 +step 600: timed with pme grid 384 384 128, coulomb cutoff 1.200: 13890.9 M-cycles +step 800: timed with pme grid 324 336 112, coulomb cutoff 1.346: 17027.1 M-cycles +step 1000: timed with pme grid 336 384 120, coulomb cutoff 1.298: 18228.2 M-cycles +step 1200: timed with pme grid 384 384 120, coulomb cutoff 1.251: 12531.3 M-cycles +step 1400: timed with pme grid 384 384 128, coulomb cutoff 1.200: 11362.7 M-cycles +step 1600: timed with pme grid 384 384 120, coulomb cutoff 1.251: 12830.5 M-cycles +step 1800: timed with pme grid 384 384 128, coulomb cutoff 1.200: 12081.3 M-cycles + optimal pme grid 384 384 128, coulomb cutoff 1.200 + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 3691 7.38200 + +Writing checkpoint, step 3691 at Thu Dec 2 18:12:53 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.40804e+05 2.30772e+06 1.03947e+06 2.70239e+04 -2.44998e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07192e+05 -3.34374e+06 2.45237e+06 -3.22738e+07 1.36549e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89309e+07 7.95195e+06 -2.09790e+07 -2.09617e+07 2.99877e+02 + Pressure (bar) Constr. rmsd + 1.51390e+00 9.78680e-06 + + +Energy conservation over simulation part #1 of length 7.382 ns, time 0 to 7.382 ns + Conserved energy drift: 5.28e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 3692 steps using 37 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39601e+05 2.30365e+06 1.04074e+06 2.69245e+04 -2.48950e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07173e+05 -3.34092e+06 2.45826e+06 -3.22773e+07 1.30554e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89362e+07 7.95870e+06 -2.09775e+07 -2.09680e+07 3.00132e+02 + Pressure (bar) Constr. rmsd + 1.95486e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 4.36018e+01 4.49954e+01 1.50129e+01 + + Total Virial (kJ/mol) + 2.58755e+06 -1.01600e+03 -5.99006e+03 + -1.02490e+03 2.58865e+06 3.53288e+03 + -5.98236e+03 3.54167e+03 2.73049e+06 + + Pressure (bar) + 2.47426e+01 1.20566e+00 6.69808e+00 + 1.21570e+00 2.35698e+01 -3.42503e+00 + 6.68940e+00 -3.43494e+00 1.03333e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 72408.655038 651677.895 0.1 + NxN Ewald Elec. + LJ [F] 6894131.647968 537742268.542 67.7 + NxN Ewald Elec. + LJ [V&F] 71622.987360 9239365.369 1.2 + NxN LJ [F] 1.564992 70.425 0.0 + NxN LJ [V&F] 0.015808 1.028 0.0 + NxN Ewald Elec. [F] 3358328.519520 204858039.691 25.8 + NxN Ewald Elec. [V&F] 34889.618400 2930727.946 0.4 + 1,4 nonbonded interactions 9361.346592 842521.193 0.1 + Calc Weights 33205.006224 1195380.224 0.2 + Spread Q Bspline 708373.466112 1416746.932 0.2 + Gather F Bspline 708373.466112 4250240.797 0.5 + 3D-FFT 3242163.819024 25937310.552 3.3 + Solve PME 533.002752 34112.176 0.0 + Reset In Box 107.925264 323.776 0.0 + CG-CoM 110.923188 332.770 0.0 + Bonds 1386.183552 81784.830 0.0 + Propers 10229.483472 2342551.715 0.3 + Impropers 104.335920 21701.871 0.0 + Virial 1113.832524 20048.985 0.0 + Stop-CM 2.997924 29.979 0.0 + P-Coupling 1109.231880 6655.391 0.0 + Calc-Ekin 2221.461684 59979.465 0.0 + Lincs 2309.820456 138589.227 0.0 + Lincs-Mat 15679.327776 62717.311 0.0 + Constraint-V 12674.948916 114074.540 0.0 + Constraint-Vir 1041.566760 24997.602 0.0 + Settle 2685.102668 993487.987 0.1 + CMAP 20.926256 35574.635 0.0 + Urey-Bradley 6708.880880 1227725.201 0.2 +----------------------------------------------------------------------------- + Total 794229038.056 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 3423601.6 + av. #atoms communicated per step for LINCS: 2 x 217592.7 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 9.4%. + The balanceable part of the MD step is 73%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 6.9%. + Average PME mesh/force load: 1.060 + Part of the total run time spent waiting due to PP/PME imbalance: 3.5 % + +NOTE: 6.9 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 36 8.115 2021.800 2.4 + DD comm. load 96 1 2 0.001 0.332 0.0 + Send X to PME 96 1 3692 1.333 332.131 0.4 + Neighbor search 96 1 37 2.486 619.434 0.7 + Comm. coord. 96 1 3655 7.829 1950.532 2.3 + Force 96 1 3692 188.494 46960.202 56.1 + Wait + Comm. F 96 1 3692 12.511 3116.906 3.7 + PME mesh * 32 1 3692 178.608 14832.453 17.7 + PME wait for PP * 73.448 6099.473 7.3 + Wait + Recv. PME F 96 1 3692 10.427 2597.748 3.1 + NB X/F buffer ops. 96 1 11002 1.888 470.486 0.6 + Write traj. 96 1 2 0.068 16.963 0.0 + Update 96 1 3692 0.561 139.749 0.2 + Constraints 96 1 3692 11.368 2832.070 3.4 + Comm. energies 96 1 371 6.482 1614.808 1.9 + Rest 0.521 129.883 0.2 +----------------------------------------------------------------------------- + Total 252.086 83737.393 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 7384 20.970 1741.420 2.1 + PME spread 32 1 3692 37.597 3122.241 3.7 + PME gather 32 1 3692 26.010 2160.022 2.6 + PME 3D-FFT 32 1 7384 28.693 2382.788 2.8 + PME 3D-FFT Comm. 32 1 7384 62.937 5226.532 6.2 + PME solve Elec 32 1 3692 2.374 197.117 0.2 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 32266.900 252.086 12800.0 + (ns/day) (hour/ns) +Performance: 2.531 9.483 +Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..a1f07bcbbc --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,538 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 3232 0 --:--:-- --:--:-- --:--:-- 3232 + 100 73.4M 100 73.4M 0 0 289M 0 --:--:-- --:--:-- --:--:-- 289M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223855 ON tcn331 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223855.0 ON tcn331 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..d2322b5242 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..de13d48cb4 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,573 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 24239 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX2_256 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 128 cores, 128 logical cores +Hardware detected on host tcn62 (the node of MPI rank 0): + CPU info: + Vendor: AMD + Brand: AMD EPYC 7H12 64-Core Processor + Family: 23 Model: 49 Stepping: 0 + Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] + Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3448832404 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 384 + fourier-ny = 384 + fourier-nz = 128 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 6.37861e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 128 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.821 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 + multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 +Minimum cell size due to bonded interactions: 0.555 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.15 +Will use 96 particle-particle and 32 PME only ranks +This is a guess, check the performance at the end of the log file +Using 32 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 96 cells with a minimum initial size of 1.026 nm +The maximum allowed number of cells is: X 42 Y 43 Z 14 +Domain decomposition grid 32 x 3 x 1, separate PME ranks 32 +PME domain decomposition: 32 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 +The initial domain decomposition cell size is: X 1.36 nm Y 15.00 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 1.363 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 +The minimum size for domain decomposition cells is 0.959 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.70 Y 0.06 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 0.959 nm + atoms separated by up to 5 constraints (-rcon) 0.959 nm + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.001 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm + inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 573928 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 2997924 Atoms +Atom distribution over 96 domains: av 31228 stddev 293 min 30826 max 31810 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:36 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39630e+05 2.30394e+06 1.04149e+06 2.71773e+04 -2.47970e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07430e+05 -3.34243e+06 2.45027e+06 -3.22734e+07 1.36488e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89342e+07 7.96080e+06 -2.09734e+07 -2.09734e+07 3.00211e+02 + Pressure (bar) Constr. rmsd + 8.45642e+00 9.79920e-06 + + +DD step 99 load imb.: force 6.0% pme mesh/force 0.992 + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 2311 4.62200 + +Writing checkpoint, step 2311 at Thu Dec 2 18:17:01 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39685e+05 2.30433e+06 1.03986e+06 2.66462e+04 -2.45996e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07052e+05 -3.34102e+06 2.45494e+06 -3.22809e+07 1.36982e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89370e+07 7.95822e+06 -2.09788e+07 -2.09660e+07 3.00114e+02 + Pressure (bar) Constr. rmsd + -1.58927e+01 9.79403e-06 + + +Energy conservation over simulation part #1 of length 4.622 ns, time 0 to 4.622 ns + Conserved energy drift: 5.36e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 2312 steps using 24 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39660e+05 2.30500e+06 1.04063e+06 2.69193e+04 -2.48461e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07107e+05 -3.34088e+06 2.45614e+06 -3.22810e+07 1.36566e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89347e+07 7.95825e+06 -2.09765e+07 -2.09697e+07 3.00115e+02 + Pressure (bar) Constr. rmsd + 1.44383e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 4.36018e+01 4.49954e+01 1.50127e+01 + + Total Virial (kJ/mol) + 2.58847e+06 -7.23645e+02 8.36206e+02 + -7.33669e+02 2.59182e+06 -1.55327e+02 + 8.39252e+02 -1.47180e+02 2.73955e+06 + + Pressure (bar) + 2.41222e+01 9.92324e-01 -1.67068e+00 + 1.00363e+00 2.06103e+01 2.88430e-01 + -1.67411e+00 2.79244e-01 -1.41741e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 45884.087192 412956.785 0.1 + NxN Ewald Elec. + LJ [F] 4162199.835072 324651587.136 67.4 + NxN Ewald Elec. + LJ [V&F] 45498.173312 5869264.357 1.2 + NxN LJ [F] 3.079296 138.568 0.0 + NxN LJ [V&F] 0.031104 2.022 0.0 + NxN Ewald Elec. [F] 2027207.408256 123659651.904 25.7 + NxN Ewald Elec. [V&F] 22160.198336 1861456.660 0.4 + 1,4 nonbonded interactions 5862.251712 527602.654 0.1 + Calc Weights 20793.600864 748569.631 0.2 + Spread Q Bspline 443596.818432 887193.637 0.2 + Gather F Bspline 443596.818432 2661580.911 0.6 + 3D-FFT 2109431.974464 16875455.796 3.5 + Solve PME 340.918272 21818.769 0.0 + Reset In Box 68.952252 206.857 0.0 + CG-CoM 71.950176 215.851 0.0 + Bonds 868.054272 51215.202 0.0 + Propers 6405.895392 1466950.045 0.3 + Impropers 65.337120 13590.121 0.0 + Virial 699.522852 12591.411 0.0 + Stop-CM 2.997924 29.979 0.0 + P-Coupling 695.518368 4173.110 0.0 + Calc-Ekin 1394.034660 37638.936 0.0 + Lincs 1446.300856 86778.051 0.0 + Lincs-Mat 9817.644864 39270.579 0.0 + Constraint-V 7936.702352 71430.321 0.0 + Constraint-Vir 654.093529 15698.245 0.0 + Settle 1681.366880 622105.746 0.1 + CMAP 13.104416 22277.507 0.0 + Urey-Bradley 4201.227680 768824.665 0.2 +----------------------------------------------------------------------------- + Total 481390275.456 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 3373065.7 + av. #atoms communicated per step for LINCS: 2 x 217367.7 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 6.7%. + The balanceable part of the MD step is 76%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 5.1%. + Average PME mesh/force load: 0.993 + Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % + +NOTE: 5.1 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You might want to use dynamic load balancing (option -dlb.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 96 MPI ranks doing PP, and +on 32 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 96 1 23 0.896 223.292 0.5 + DD comm. load 96 1 2 0.000 0.103 0.0 + Send X to PME 96 1 2312 0.847 211.092 0.4 + Neighbor search 96 1 24 1.565 389.947 0.8 + Comm. coord. 96 1 2288 4.053 1009.834 2.1 + Force 96 1 2312 113.067 28168.880 58.1 + Wait + Comm. F 96 1 2312 6.617 1648.413 3.4 + PME mesh * 32 1 2312 111.380 9249.468 19.1 + PME wait for PP * 34.513 2866.122 5.9 + Wait + Recv. PME F 96 1 2312 6.443 1605.168 3.3 + NB X/F buffer ops. 96 1 6888 1.217 303.168 0.6 + Write traj. 96 1 2 0.067 16.694 0.0 + Update 96 1 2312 0.368 91.764 0.2 + Constraints 96 1 2312 6.549 1631.551 3.4 + Comm. energies 96 1 233 3.896 970.551 2.0 + Rest 0.365 90.871 0.2 +----------------------------------------------------------------------------- + Total 145.951 48481.771 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 32 1 4624 12.096 1004.511 2.1 + PME spread 32 1 2312 23.757 1972.907 4.1 + PME gather 32 1 2312 16.707 1387.391 2.9 + PME 3D-FFT 32 1 4624 18.705 1553.371 3.2 + PME 3D-FFT Comm. 32 1 4624 38.556 3201.863 6.6 + PME solve Elec 32 1 2312 1.543 128.105 0.3 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 18681.640 145.951 12799.9 + (ns/day) (hour/ns) +Performance: 2.737 8.768 +Finished mdrun on rank 0 Thu Dec 2 18:17:02 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..e7dd2ab2fc --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,826 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 932 0 --:--:-- --:--:-- --:--:-- 932 + 100 73.4M 100 73.4M 0 0 133M 0 --:--:-- --:--:-- --:--:-- 133M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + +Using 128 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223856 ON tcn62 CANCELLED AT 2021-12-02T18:17:01 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223856.0 ON tcn62 CANCELLED AT 2021-12-02T18:17:01 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..007350d02b --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=128 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..0e5b230b7f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,641 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 30304 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn8 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 2812901079 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 52 + fourier-ny = 48 + fourier-nz = 52 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 39534 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.538 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 + multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 +Minimum cell size due to bonded interactions: 0.525 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 0.673 nm +The maximum allowed number of cells is: X 8 Y 8 Z 8 +Domain decomposition grid 6 x 3 x 3, separate PME ranks 18 +PME domain decomposition: 6 x 3 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Y 1 Z 1 +The initial domain decomposition cell size is: X 1.00 nm Y 1.84 nm Z 2.00 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 1.001 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 0.799 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.80 Y 0.43 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.799 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1160 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm + inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 315 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 19605 Atoms +Atom distribution over 54 domains: av 363 stddev 16 min 336 max 409 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:15:04 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29282e+02 8.25218e+03 3.68286e+04 -3.02402e+05 8.98585e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53139e+05 4.91821e+04 -2.03957e+05 -2.03956e+05 2.99249e+02 + Pressure (bar) Constr. rmsd + -6.40963e+01 2.87286e-06 + + +DD step 79 load imb.: force 14.9% pme mesh/force 0.829 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.0 %. +step 9600 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 54 domains: av 363 stddev 14 min 333 max 396 + +DD step 9999 load imb.: force 13.4% pme mesh/force 0.795 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.68935e+02 1.56284e+03 1.07184e+03 7.68756e+01 -2.45367e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.61002e+02 8.06589e+03 3.79389e+04 -3.03611e+05 8.99373e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53211e+05 4.92120e+04 -2.03999e+05 -2.03869e+05 2.99431e+02 + Pressure (bar) Constr. rmsd + -6.66714e+01 3.46922e-06 + + +DD step 19999 load imb.: force 13.3% pme mesh/force 0.783 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.55422e+02 1.57482e+03 1.08095e+03 6.99934e+01 -2.88545e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.77581e+02 8.12107e+03 3.77338e+04 -3.03542e+05 8.93291e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53324e+05 4.93166e+04 -2.04007e+05 -2.03775e+05 3.00067e+02 + Pressure (bar) Constr. rmsd + -2.99304e+01 3.00512e-06 + + +step 24000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.9 %. + +DD step 29999 vol min/aver 0.528 load imb.: force 6.5% pme mesh/force 0.797 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.94646e+02 1.61511e+03 1.05340e+03 7.94036e+01 -2.95976e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.67271e+02 7.97758e+03 3.75947e+04 -3.03289e+05 9.24328e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53279e+05 4.90642e+04 -2.04215e+05 -2.03690e+05 2.98531e+02 + Pressure (bar) Constr. rmsd + -7.09033e+01 2.38628e-06 + + +DD step 39999 vol min/aver 0.526 load imb.: force 5.0% pme mesh/force 0.769 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.94416e+02 1.52156e+03 1.08481e+03 9.09763e+01 -3.03956e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.64888e+02 8.21574e+03 3.84264e+04 -3.04238e+05 9.84283e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53259e+05 4.92913e+04 -2.03968e+05 -2.03603e+05 2.99913e+02 + Pressure (bar) Constr. rmsd + 1.37421e+02 2.96709e-06 + + +step 49600 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 54 domains: av 363 stddev 15 min 333 max 402 + +DD step 49999 load imb.: force 14.5% pme mesh/force 1.610 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:15:30 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.27393e+02 1.53382e+03 1.05933e+03 7.28896e+01 -2.69892e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.87750e+02 8.12659e+03 3.81210e+04 -3.04104e+05 8.90966e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53554e+05 4.94929e+04 -2.04061e+05 -2.03524e+05 3.01140e+02 + Pressure (bar) Constr. rmsd + 9.07480e+01 2.41283e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.21e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.53711e+02 1.55935e+03 1.06472e+03 8.95247e+01 -2.90114e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.71436e+02 8.08140e+03 3.78771e+04 -3.03712e+05 9.08832e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53396e+05 4.93194e+04 -2.04077e+05 -2.03736e+05 3.00084e+02 + Pressure (bar) Constr. rmsd + 5.58803e-01 0.00000e+00 + + Box-X Box-Y Box-Z + 6.01253e+00 5.51970e+00 6.01253e+00 + + Total Virial (kJ/mol) + 1.63918e+04 -3.85128e+01 3.49825e+01 + -3.84205e+01 1.64800e+04 2.32111e+01 + 3.49493e+01 2.31439e+01 1.64378e+04 + + Pressure (bar) + 5.05705e+00 7.67443e+00 -5.94132e+00 + 7.65906e+00 -3.73936e+00 -4.67639e+00 + -5.93580e+00 -4.66519e+00 3.58727e-01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 7632.526216 68692.736 0.1 + NxN Ewald Elec. + LJ [F] 482861.662656 37663209.687 55.0 + NxN Ewald Elec. + LJ [V&F] 4887.005328 630423.687 0.9 + NxN LJ [F] 23.473376 1056.302 0.0 + NxN LJ [V&F] 0.232224 15.095 0.0 + NxN Ewald Elec. [F] 445169.169728 27155319.353 39.7 + NxN Ewald Elec. [V&F] 4505.844752 378490.959 0.6 + 1,4 nonbonded interactions 85.651713 7708.654 0.0 + Calc Weights 2940.808815 105869.117 0.2 + Spread Q Bspline 62737.254720 125474.509 0.2 + Gather F Bspline 62737.254720 376423.528 0.5 + 3D-FFT 220467.009252 1763736.074 2.6 + Solve PME 374.407488 23962.079 0.0 + Reset In Box 12.213915 36.642 0.0 + CG-CoM 12.272730 36.818 0.0 + Bonds 16.850337 994.170 0.0 + Propers 74.351487 17026.491 0.0 + Impropers 5.100102 1060.821 0.0 + Virial 110.197035 1983.547 0.0 + Stop-CM 0.411705 4.117 0.0 + P-Coupling 98.044605 588.268 0.0 + Calc-Ekin 196.089210 5294.409 0.0 + Lincs 15.750315 945.019 0.0 + Lincs-Mat 83.401668 333.607 0.0 + Constraint-V 979.669593 8817.026 0.0 + Constraint-Vir 96.409278 2313.823 0.0 + Settle 316.056321 116940.839 0.2 + CMAP 2.200044 3740.075 0.0 + Urey-Bradley 59.151183 10824.666 0.0 +----------------------------------------------------------------------------- + Total 68471322.118 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 111770.6 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 9.6%. + The balanceable part of the MD step is 76%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.2%. + Average PME mesh/force load: 0.825 + Part of the total run time spent waiting due to PP/PME imbalance: 3.6 % + +NOTE: 7.2 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 625 0.260 33.577 0.7 + DD comm. load 54 1 444 0.002 0.290 0.0 + DD comm. bounds 54 1 437 0.012 1.611 0.0 + Send X to PME 54 1 50001 0.079 10.178 0.2 + Neighbor search 54 1 626 0.781 100.981 2.2 + Comm. coord. 54 1 49375 2.932 379.045 8.4 + Force 54 1 50001 16.298 2107.164 46.4 + Wait + Comm. F 54 1 50001 3.201 413.929 9.1 + PME mesh * 18 1 50001 16.765 722.540 15.9 + PME wait for PP * 9.243 398.357 8.8 + Wait + Recv. PME F 54 1 50001 1.188 153.589 3.4 + NB X/F buffer ops. 54 1 148751 0.521 67.351 1.5 + Write traj. 54 1 3 0.002 0.195 0.0 + Update 54 1 50001 0.068 8.828 0.2 + Constraints 54 1 50001 0.211 27.333 0.6 + Comm. energies 54 1 5001 0.756 97.786 2.2 + Rest 0.015 1.951 0.0 +----------------------------------------------------------------------------- + Total 26.326 4538.411 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 100002 4.053 174.680 3.8 + PME spread 18 1 50001 3.335 143.714 3.2 + PME gather 18 1 50001 2.881 124.164 2.7 + PME 3D-FFT 18 1 100002 3.727 160.609 3.5 + PME 3D-FFT Comm. 18 1 200004 2.143 92.379 2.0 + PME solve Elec 18 1 50001 0.601 25.892 0.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 1895.440 26.326 7199.8 + (ns/day) (hour/ns) +Performance: 328.195 0.073 +Finished mdrun on rank 0 Thu Dec 2 18:15:30 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..69af73399e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,85 @@ +slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223910]: No such file or directory +slurmstepd: error: Setting TMPDIR to /tmp + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 558 0 --:--:-- --:--:-- --:--:-- 557 + 100 673k 100 673k 0 0 1193k 0 --:--:-- --:--:-- --:--:-- 1193k +slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223910]: No such file or directory +slurmstepd: error: Setting TMPDIR to /tmp + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Great Red Owns Many ACres of Sand' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 9.6%. + The balanceable part of the MD step is 76%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.2%. + Average PME mesh/force load: 0.825 + Part of the total run time spent waiting due to PP/PME imbalance: 3.6 % + +NOTE: 7.2 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + Core t (s) Wall t (s) (%) + Time: 1895.440 26.326 7199.8 + (ns/day) (hour/ns) +Performance: 328.195 0.073 + +GROMACS reminds you: "It Wouldn't Hurt to Wipe Once In a While" (Beavis and Butthead) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..736d5c7159 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out @@ -0,0 +1,14 @@ + +JOB STATISTICS +============== +Job ID: 223910 +Cluster: snellius +User/Group: casparl/casparl +State: COMPLETED (exit code 0) +Nodes: 1 +Cores per node: 72 +CPU Utilized: 00:33:30 +CPU Efficiency: 41.670f 01:20:24 core-walltime +Job Wall-clock time: 00:01:07 +Memory Utilized: 9.10 GB (estimated maximum) +Memory Efficiency: 1.850f 492.19 GB (6.84 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..65c109cf0e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..839a6e3095 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,625 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 27797 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn16 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 2812901079 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 52 + fourier-ny = 48 + fourier-nz = 52 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 39534 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.538 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 + multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 +Minimum cell size due to bonded interactions: 0.525 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 0.673 nm +The maximum allowed number of cells is: X 8 Y 8 Z 8 +Domain decomposition grid 6 x 3 x 3, separate PME ranks 18 +PME domain decomposition: 6 x 3 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Y 1 Z 1 +The initial domain decomposition cell size is: X 1.00 nm Y 1.84 nm Z 2.00 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 1.001 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 0.799 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.80 Y 0.43 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.599 nm + two-body bonded interactions (-rdd) 1.599 nm + multi-body bonded interactions (-rdd) 0.799 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1160 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1160 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm + inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 315 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 19605 Atoms +Atom distribution over 54 domains: av 363 stddev 16 min 336 max 409 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:15:02 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29282e+02 8.25218e+03 3.68286e+04 -3.02402e+05 8.98585e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53139e+05 4.91821e+04 -2.03957e+05 -2.03956e+05 2.99249e+02 + Pressure (bar) Constr. rmsd + -6.40955e+01 2.87286e-06 + + +DD step 79 load imb.: force 21.5% pme mesh/force 0.623 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.7 %. + +DD step 9999 vol min/aver 0.554 load imb.: force 6.6% pme mesh/force 0.818 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.01469e+02 1.61162e+03 1.10004e+03 1.02868e+02 -3.02766e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.94203e+02 8.09428e+03 3.74909e+04 -3.03121e+05 9.60609e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53068e+05 4.89077e+04 -2.04161e+05 -2.03856e+05 2.97579e+02 + Pressure (bar) Constr. rmsd + 7.68066e+01 2.68485e-06 + + +DD step 19999 vol min/aver 0.602 load imb.: force 11.8% pme mesh/force 0.795 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.98990e+02 1.57619e+03 1.06468e+03 9.06781e+01 -3.11383e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.02854e+02 8.11904e+03 3.68035e+04 -3.02699e+05 8.79738e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53375e+05 4.92067e+04 -2.04168e+05 -2.03765e+05 2.99398e+02 + Pressure (bar) Constr. rmsd + -2.40740e+02 2.51268e-06 + + +DD step 29999 vol min/aver 0.582 load imb.: force 10.8% pme mesh/force 0.813 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.15115e+02 1.53243e+03 1.07553e+03 9.67470e+01 -3.03466e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.81503e+02 8.21979e+03 3.81069e+04 -3.04282e+05 9.42681e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53614e+05 4.95270e+04 -2.04087e+05 -2.03695e+05 3.01347e+02 + Pressure (bar) Constr. rmsd + 5.16052e+01 2.97010e-06 + + +DD step 39999 vol min/aver 0.577 load imb.: force 6.1% pme mesh/force 0.791 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.20005e+02 1.54310e+03 1.07245e+03 7.97838e+01 -2.94557e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.37130e+02 8.21632e+03 3.81179e+04 -3.04219e+05 9.51761e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53575e+05 4.94018e+04 -2.04173e+05 -2.03599e+05 3.00585e+02 + Pressure (bar) Constr. rmsd + -9.32518e+01 2.77679e-06 + + +DD step 49999 vol min/aver 0.618 load imb.: force 6.4% pme mesh/force 0.808 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:15:27 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.27602e+02 1.56258e+03 1.03840e+03 7.77707e+01 -3.04891e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.83501e+02 8.20330e+03 3.80311e+04 -3.04247e+05 8.96722e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53731e+05 4.97636e+04 -2.03967e+05 -2.03531e+05 3.02787e+02 + Pressure (bar) Constr. rmsd + 5.36856e+01 2.29839e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.17e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 5.53771e+02 1.56977e+03 1.06292e+03 8.90370e+01 -2.90437e+02 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 4.69369e+02 8.14723e+03 3.79103e+04 -3.03894e+05 9.10142e+02 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.53472e+05 4.93171e+04 -2.04154e+05 -2.03731e+05 3.00070e+02 + Pressure (bar) Constr. rmsd + 2.17419e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 6.01190e+00 5.51912e+00 6.01190e+00 + + Total Virial (kJ/mol) + 1.63909e+04 -6.50154e+00 -7.97458e+00 + -6.54510e+00 1.63827e+04 5.07594e+01 + -8.07690e+00 5.07442e+01 1.65045e+04 + + Pressure (bar) + 6.62284e+00 5.61878e-01 3.02554e-01 + 5.69143e-01 1.10819e+01 -9.77994e+00 + 3.19592e-01 -9.77742e+00 -1.11821e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 7633.994938 68705.954 0.1 + NxN Ewald Elec. + LJ [F] 482580.225152 37641257.562 55.0 + NxN Ewald Elec. + LJ [V&F] 4884.108064 630049.940 0.9 + NxN LJ [F] 13.673440 615.305 0.0 + NxN LJ [V&F] 0.132640 8.622 0.0 + NxN Ewald Elec. [F] 444683.117856 27125670.189 39.6 + NxN Ewald Elec. [V&F] 4500.701568 378058.932 0.6 + 1,4 nonbonded interactions 85.651713 7708.654 0.0 + Calc Weights 2940.808815 105869.117 0.2 + Spread Q Bspline 62737.254720 125474.509 0.2 + Gather F Bspline 62737.254720 376423.528 0.6 + 3D-FFT 220467.009252 1763736.074 2.6 + Solve PME 374.407488 23962.079 0.0 + Reset In Box 12.253125 36.759 0.0 + CG-CoM 12.272730 36.818 0.0 + Bonds 16.850337 994.170 0.0 + Propers 74.351487 17026.491 0.0 + Impropers 5.100102 1060.821 0.0 + Virial 110.197035 1983.547 0.0 + Stop-CM 0.411705 4.117 0.0 + P-Coupling 98.044605 588.268 0.0 + Calc-Ekin 196.089210 5294.409 0.0 + Lincs 15.750315 945.019 0.0 + Lincs-Mat 83.401668 333.607 0.0 + Constraint-V 979.669593 8817.026 0.0 + Constraint-Vir 96.409278 2313.823 0.0 + Settle 316.056321 116940.839 0.2 + CMAP 2.200044 3740.075 0.0 + Urey-Bradley 59.151183 10824.666 0.0 +----------------------------------------------------------------------------- + Total 68418480.920 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 112564.3 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 8.6%. + The balanceable part of the MD step is 77%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 6.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.803 + Part of the total run time spent waiting due to PP/PME imbalance: 4.2 % + +NOTE: 6.7 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 625 0.265 34.265 0.8 + DD comm. load 54 1 624 0.004 0.551 0.0 + DD comm. bounds 54 1 623 0.027 3.520 0.1 + Send X to PME 54 1 50001 0.080 10.375 0.2 + Neighbor search 54 1 626 0.782 101.088 2.3 + Comm. coord. 54 1 49375 2.269 293.312 6.8 + Force 54 1 50001 16.370 2116.461 49.1 + Wait + Comm. F 54 1 50001 2.820 364.623 8.5 + PME mesh * 18 1 50001 16.045 691.493 16.1 + PME wait for PP * 8.617 371.370 8.6 + Wait + Recv. PME F 54 1 50001 0.923 119.307 2.8 + NB X/F buffer ops. 54 1 148751 0.521 67.306 1.6 + Write traj. 54 1 3 0.002 0.235 0.0 + Update 54 1 50001 0.068 8.752 0.2 + Constraints 54 1 50001 0.213 27.521 0.6 + Comm. energies 54 1 5001 0.626 80.987 1.9 + Rest 0.013 1.717 0.0 +----------------------------------------------------------------------------- + Total 24.982 4306.690 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 100002 3.431 147.869 3.4 + PME spread 18 1 50001 3.290 141.796 3.3 + PME gather 18 1 50001 2.891 124.600 2.9 + PME 3D-FFT 18 1 100002 3.745 161.384 3.7 + PME 3D-FFT Comm. 18 1 200004 2.060 88.762 2.1 + PME solve Elec 18 1 50001 0.602 25.964 0.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 1798.666 24.982 7199.7 + (ns/day) (hour/ns) +Performance: 345.851 0.069 +Finished mdrun on rank 0 Thu Dec 2 18:15:27 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..a497c5b17d --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,85 @@ +slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223909]: No such file or directory +slurmstepd: error: Setting TMPDIR to /tmp + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 2250 0 --:--:-- --:--:-- --:--:-- 2250 + 100 673k 100 673k 0 0 2071k 0 --:--:-- --:--:-- --:--:-- 2071k +slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223909]: No such file or directory +slurmstepd: error: Setting TMPDIR to /tmp + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Great Red Owns Many ACres of Sand' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 8.6%. + The balanceable part of the MD step is 77%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 6.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.803 + Part of the total run time spent waiting due to PP/PME imbalance: 4.2 % + +NOTE: 6.7 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You can consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + Core t (s) Wall t (s) (%) + Time: 1798.666 24.982 7199.7 + (ns/day) (hour/ns) +Performance: 345.851 0.069 + +GROMACS reminds you: "I hadn't been aware that there were doors closed to me until I started knocking on them." (Gertrude Elion) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..91a9b967f6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out @@ -0,0 +1,15 @@ + +JOB STATISTICS +============== +Job ID: 223909 +Cluster: snellius +User/Group: casparl/casparl +State: RUNNING +Nodes: 1 +Cores per node: 72 +CPU Utilized: 00:00:00 +CPU Efficiency: 0.000f 01:18:00 core-walltime +Job Wall-clock time: 00:01:05 +Memory Utilized: 0.00 MB (estimated maximum) +Memory Efficiency: 0.000f 492.19 GB (6.84 GB/core) +WARNING: Efficiency statistics may be misleading for RUNNING jobs. diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..9815681550 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..e1c3d2ca21 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,628 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 32806 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn6 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 1215558636 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 80 + fourier-ny = 80 + fourier-nz = 72 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 141492 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.555 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 + multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 +Minimum cell size due to bonded interactions: 0.542 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 0.694 nm +The maximum allowed number of cells is: X 12 Y 13 Z 11 +Domain decomposition grid 3 x 6 x 3, separate PME ranks 18 +PME domain decomposition: 3 x 6 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 2 Z 1 +The initial domain decomposition cell size is: X 2.99 nm Y 1.58 nm Z 2.66 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.576 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 1.059 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.35 Y 0.67 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.059 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 1773 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 69866 Atoms +Atom distribution over 54 domains: av 1293 stddev 53 min 1249 max 1370 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:15:02 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63927e+03 4.80006e+04 1.36280e+05 -1.11427e+06 3.10536e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.08767e+05 1.76429e+05 -7.32338e+05 -7.32351e+05 2.99940e+02 + Pressure (bar) Constr. rmsd + 9.52886e+02 2.95213e-06 + + +DD step 79 load imb.: force 14.2% pme mesh/force 0.743 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %. + +DD step 9999 vol min/aver 0.634 load imb.: force 8.3% pme mesh/force 0.864 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.80248e+03 7.96663e+03 5.01770e+03 4.78727e+02 -1.30778e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63736e+03 4.81554e+04 1.29717e+05 -1.09796e+06 3.28784e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -8.99201e+05 1.74837e+05 -7.24364e+05 -7.32045e+05 2.97234e+02 + Pressure (bar) Constr. rmsd + -1.14157e+02 3.07617e-06 + + +DD step 19999 vol min/aver 0.632 load imb.: force 5.3% pme mesh/force 0.880 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.76467e+03 8.23338e+03 5.05171e+03 4.64201e+02 -1.30098e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.70600e+03 4.83159e+04 1.30965e+05 -1.10169e+06 3.38569e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01100e+05 1.77152e+05 -7.23948e+05 -7.31748e+05 3.01169e+02 + Pressure (bar) Constr. rmsd + 6.90283e+01 3.39377e-06 + + +DD step 29999 vol min/aver 0.610 load imb.: force 3.7% pme mesh/force 0.871 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.87482e+03 8.10861e+03 4.98239e+03 4.74721e+02 -1.38363e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.57890e+03 4.78983e+04 1.30695e+05 -1.10157e+06 3.33171e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.02006e+05 1.77907e+05 -7.24099e+05 -7.31475e+05 3.02453e+02 + Pressure (bar) Constr. rmsd + -5.70729e+01 3.06856e-06 + + +DD step 39999 vol min/aver 0.631 load imb.: force 4.0% pme mesh/force 0.867 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.89215e+03 8.16170e+03 4.89770e+03 4.63957e+02 -1.38395e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.58587e+03 4.78509e+04 1.30577e+05 -1.09959e+06 3.33235e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00217e+05 1.76700e+05 -7.23517e+05 -7.31122e+05 3.00400e+02 + Pressure (bar) Constr. rmsd + -9.47455e+01 3.12096e-06 + + +DD step 49999 vol min/aver 0.603 load imb.: force 3.0% pme mesh/force 0.859 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:16:16 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.92666e+03 8.07645e+03 4.94294e+03 4.93220e+02 -1.38635e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.61562e+03 4.81025e+04 1.32236e+05 -1.10107e+06 3.33972e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -8.99723e+05 1.75705e+05 -7.24018e+05 -7.30800e+05 2.98709e+02 + Pressure (bar) Constr. rmsd + 6.07318e+01 2.97647e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.22e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.82956e+03 8.26422e+03 5.03567e+03 4.99191e+02 -1.35221e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.65225e+03 4.80876e+04 1.31058e+05 -1.10140e+06 3.29136e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01038e+05 1.76435e+05 -7.24603e+05 -7.31588e+05 2.99951e+02 + Pressure (bar) Constr. rmsd + 4.95997e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 9.09473e+00 9.59444e+00 8.09531e+00 + + Total Virial (kJ/mol) + 5.79463e+04 -6.39988e+01 -1.54311e+01 + -6.40539e+01 5.76804e+04 -6.07842e+00 + -1.55897e+01 -6.30373e+00 5.77135e+04 + + Pressure (bar) + 4.31627e+01 4.58693e+00 6.25638e-01 + 4.58956e+00 5.50578e+01 -1.24587e-01 + 6.33039e-01 -1.14074e-01 5.05786e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 26286.874670 236581.872 0.1 + NxN Ewald Elec. + LJ [F] 1706860.553168 133135123.147 55.7 + NxN Ewald Elec. + LJ [V&F] 17276.332816 2228646.933 0.9 + NxN LJ [F] 32.818304 1476.824 0.0 + NxN LJ [V&F] 0.326016 21.191 0.0 + NxN Ewald Elec. [F] 1511849.795792 92222837.543 38.6 + NxN Ewald Elec. [V&F] 15302.290064 1285392.365 0.5 + 1,4 nonbonded interactions 467.059341 42035.341 0.0 + Calc Weights 10480.109598 377283.946 0.2 + Spread Q Bspline 223575.671424 447151.343 0.2 + Gather F Bspline 223575.671424 1341454.029 0.6 + 3D-FFT 866956.338780 6935650.710 2.9 + Solve PME 1920.038400 122882.458 0.1 + Reset In Box 43.666250 130.999 0.0 + CG-CoM 43.736116 131.208 0.0 + Bonds 89.701794 5292.406 0.0 + Propers 390.407808 89403.388 0.0 + Impropers 28.150563 5855.317 0.0 + Virial 361.552296 6507.941 0.0 + Stop-CM 1.467186 14.672 0.0 + P-Coupling 349.399866 2096.399 0.0 + Calc-Ekin 698.799732 18867.593 0.0 + Lincs 88.651773 5319.106 0.0 + Lincs-Mat 487.809756 1951.239 0.0 + Constraint-V 3493.869876 31444.829 0.0 + Constraint-Vir 340.583103 8173.994 0.0 + Settle 1105.522110 409043.181 0.2 + CMAP 11.200224 19040.381 0.0 + Urey-Bradley 323.606472 59219.984 0.0 +----------------------------------------------------------------------------- + Total 239039030.339 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 217012.0 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.8%. + The balanceable part of the MD step is 83%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.8%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.871 + Part of the total run time spent waiting due to PP/PME imbalance: 2.8 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 625 0.630 81.515 0.6 + DD comm. load 54 1 624 0.007 0.950 0.0 + DD comm. bounds 54 1 623 0.067 8.599 0.1 + Send X to PME 54 1 50001 2.477 320.314 2.5 + Neighbor search 54 1 626 2.241 289.778 2.3 + Comm. coord. 54 1 49375 3.634 469.801 3.7 + Force 54 1 50001 54.924 7101.217 55.6 + Wait + Comm. F 54 1 50001 5.860 757.612 5.9 + PME mesh * 18 1 50001 54.102 2331.638 18.3 + PME wait for PP * 19.139 824.826 6.5 + Wait + Recv. PME F 54 1 50001 0.689 89.081 0.7 + NB X/F buffer ops. 54 1 148751 1.105 142.827 1.1 + Write traj. 54 1 3 0.006 0.790 0.0 + Update 54 1 50001 0.223 28.788 0.2 + Constraints 54 1 50001 0.662 85.589 0.7 + Comm. energies 54 1 5001 1.614 208.676 1.6 +----------------------------------------------------------------------------- + Total 74.110 12775.833 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 100002 9.076 391.155 3.1 + PME spread 18 1 50001 10.709 461.550 3.6 + PME gather 18 1 50001 9.625 414.818 3.2 + PME 3D-FFT 18 1 100002 13.650 588.266 4.6 + PME 3D-FFT Comm. 18 1 200004 7.654 329.861 2.6 + PME solve Elec 18 1 50001 3.351 144.407 1.1 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 5335.769 74.110 7199.8 + (ns/day) (hour/ns) +Performance: 116.585 0.206 +Finished mdrun on rank 0 Thu Dec 2 18:16:16 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..a605b1a125 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,76 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 324 0 --:--:-- --:--:-- --:--:-- 324 + 100 2496k 100 2496k 0 0 2860k 0 --:--:-- --:--:-- --:--:-- 2860k + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Protein' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.8%. + The balanceable part of the MD step is 83%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.8%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.871 + Part of the total run time spent waiting due to PP/PME imbalance: 2.8 % + + + Core t (s) Wall t (s) (%) + Time: 5335.769 74.110 7199.8 + (ns/day) (hour/ns) +Performance: 116.585 0.206 + +GROMACS reminds you: "There are two major products that come out of Berkeley: LSD and UNIX. We don't believe this to be a coincidence." (Jeremy Anderson) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..20a19880ab --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..9a270c20f3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,619 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 32608 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn25 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 50000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 2500 + bd-fric = 0 + ld-seed = 1215558636 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 25000 + nstvout = 0 + nstfout = 0 + nstlog = 10000 + nstcalcenergy = 100 + nstenergy = 10000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 80 + fourier-ny = 80 + fourier-nz = 72 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 141492 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm +Minimum cell size due to atom displacement: 0.555 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 + multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 +Minimum cell size due to bonded interactions: 0.542 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 0.694 nm +The maximum allowed number of cells is: X 12 Y 13 Z 11 +Domain decomposition grid 3 x 6 x 3, separate PME ranks 18 +PME domain decomposition: 3 x 6 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 2 Z 1 +The initial domain decomposition cell size is: X 2.99 nm Y 1.58 nm Z 2.66 nm + +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.576 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Y 2 Z 2 +The minimum size for domain decomposition cells is 1.059 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.35 Y 0.67 Z 0.40 +The maximum allowed distance for atom groups involved in interactions is: + non-bonded interactions 1.600 nm + two-body bonded interactions (-rdd) 1.600 nm + multi-body bonded interactions (-rdd) 1.059 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm + +Initializing LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije +LINCS: A Linear Constraint Solver for molecular simulations +J. Comp. Chem. 18 (1997) pp. 1463-1472 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 1773 + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 69866 Atoms +Atom distribution over 54 domains: av 1293 stddev 53 min 1249 max 1370 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:15:04 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.63927e+03 4.80006e+04 1.36280e+05 -1.11427e+06 3.10536e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.08767e+05 1.76429e+05 -7.32338e+05 -7.32351e+05 2.99940e+02 + Pressure (bar) Constr. rmsd + 9.52885e+02 2.95307e-06 + + +DD step 79 load imb.: force 13.8% pme mesh/force 0.814 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.2 %. + +DD step 9999 vol min/aver 0.690 load imb.: force 6.0% pme mesh/force 0.876 + Step Time + 10000 20.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.64862e+03 8.43109e+03 4.87820e+03 5.48847e+02 -1.28234e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.69497e+03 4.82038e+04 1.29643e+05 -1.09949e+06 3.31522e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00411e+05 1.76213e+05 -7.24198e+05 -7.32060e+05 2.99573e+02 + Pressure (bar) Constr. rmsd + -7.59963e+00 3.01508e-06 + + +DD step 19999 vol min/aver 0.663 load imb.: force 4.4% pme mesh/force 0.892 + Step Time + 20000 40.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.66801e+03 8.44367e+03 5.04850e+03 5.06773e+02 -1.32507e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.62169e+03 4.81526e+04 1.30521e+05 -1.10096e+06 3.35675e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00969e+05 1.76945e+05 -7.24023e+05 -7.31727e+05 3.00818e+02 + Pressure (bar) Constr. rmsd + -3.59012e+01 3.09068e-06 + + +DD step 29999 vol min/aver 0.660 load imb.: force 2.8% pme mesh/force 0.847 + Step Time + 30000 60.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.70221e+03 8.28204e+03 5.03676e+03 5.19212e+02 -1.35277e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.65353e+03 4.81175e+04 1.31788e+05 -1.10227e+06 3.36810e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.01153e+05 1.76951e+05 -7.24202e+05 -7.31429e+05 3.00827e+02 + Pressure (bar) Constr. rmsd + 1.03728e+02 3.04819e-06 + + +DD step 39999 vol min/aver 0.669 load imb.: force 4.5% pme mesh/force 0.861 + Step Time + 40000 80.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.69995e+03 8.28660e+03 5.06439e+03 5.12018e+02 -1.43300e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.59725e+03 4.77448e+04 1.29393e+05 -1.09908e+06 3.32046e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00894e+05 1.76739e+05 -7.24155e+05 -7.31135e+05 3.00467e+02 + Pressure (bar) Constr. rmsd + -9.39011e+01 3.11552e-06 + + +DD step 49999 vol min/aver 0.701 load imb.: force 4.0% pme mesh/force 0.884 + Step Time + 50000 100.00000 + +Writing checkpoint, step 50000 at Thu Dec 2 18:16:19 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.75324e+03 8.24590e+03 5.02647e+03 5.11778e+02 -1.32893e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.64064e+03 4.78482e+04 1.31904e+05 -1.10105e+06 3.28677e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00158e+05 1.76439e+05 -7.23719e+05 -7.30827e+05 2.99956e+02 + Pressure (bar) Constr. rmsd + 1.07149e+02 3.16375e-06 + + +Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns + Conserved energy drift: 2.18e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 50001 steps using 501 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 2.83030e+03 8.28582e+03 5.03319e+03 5.02357e+02 -1.34804e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 2.64005e+03 4.80386e+04 1.31005e+05 -1.10124e+06 3.29672e+03 + Potential Kinetic En. Total Energy Conserved En. Temperature + -9.00961e+05 1.76456e+05 -7.24505e+05 -7.31583e+05 2.99986e+02 + Pressure (bar) Constr. rmsd + 4.84113e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 9.09539e+00 9.59514e+00 8.09590e+00 + + Total Virial (kJ/mol) + 5.76595e+04 5.25990e+01 5.85692e+01 + 5.25122e+01 5.81270e+04 -2.80024e+00 + 5.84672e+01 -2.68113e+00 5.76504e+04 + + Pressure (bar) + 5.72752e+01 -6.73286e-01 -3.98950e+00 + -6.69235e-01 3.38460e+01 3.25426e-01 + -3.98477e+00 3.19837e-01 5.41127e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 26249.117500 236242.057 0.1 + NxN Ewald Elec. + LJ [F] 1708824.340256 133288298.540 55.8 + NxN Ewald Elec. + LJ [V&F] 17295.039440 2231060.088 0.9 + NxN LJ [F] 25.713696 1157.116 0.0 + NxN LJ [V&F] 0.249824 16.239 0.0 + NxN Ewald Elec. [F] 1509396.882144 92073209.811 38.5 + NxN Ewald Elec. [V&F] 15276.930448 1283262.158 0.5 + 1,4 nonbonded interactions 467.059341 42035.341 0.0 + Calc Weights 10480.109598 377283.946 0.2 + Spread Q Bspline 223575.671424 447151.343 0.2 + Gather F Bspline 223575.671424 1341454.029 0.6 + 3D-FFT 866956.338780 6935650.710 2.9 + Solve PME 1920.038400 122882.458 0.1 + Reset In Box 43.666250 130.999 0.0 + CG-CoM 43.736116 131.208 0.0 + Bonds 89.701794 5292.406 0.0 + Propers 390.407808 89403.388 0.0 + Impropers 28.150563 5855.317 0.0 + Virial 361.552296 6507.941 0.0 + Stop-CM 1.467186 14.672 0.0 + P-Coupling 349.399866 2096.399 0.0 + Calc-Ekin 698.799732 18867.593 0.0 + Lincs 88.651773 5319.106 0.0 + Lincs-Mat 487.809756 1951.239 0.0 + Constraint-V 3493.869876 31444.829 0.0 + Constraint-Vir 340.583103 8173.994 0.0 + Settle 1105.522110 409043.181 0.2 + CMAP 11.200224 19040.381 0.0 + Urey-Bradley 323.606472 59219.984 0.0 +----------------------------------------------------------------------------- + Total 239042196.472 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 217052.3 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.3%. + The balanceable part of the MD step is 83%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.885 + Part of the total run time spent waiting due to PP/PME imbalance: 2.5 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 625 0.734 94.872 0.7 + DD comm. load 54 1 624 0.006 0.814 0.0 + DD comm. bounds 54 1 623 0.042 5.423 0.0 + Send X to PME 54 1 50001 2.382 307.945 2.4 + Neighbor search 54 1 626 2.248 290.594 2.3 + Comm. coord. 54 1 49375 3.270 422.797 3.3 + Force 54 1 50001 55.359 7157.472 55.7 + Wait + Comm. F 54 1 50001 5.288 683.663 5.3 + PME mesh * 18 1 50001 55.022 2371.293 18.4 + PME wait for PP * 18.678 804.994 6.3 + Wait + Recv. PME F 54 1 50001 1.775 229.543 1.8 + NB X/F buffer ops. 54 1 148751 1.107 143.074 1.1 + Write traj. 54 1 3 0.005 0.698 0.0 + Update 54 1 50001 0.225 29.039 0.2 + Constraints 54 1 50001 0.671 86.722 0.7 + Comm. energies 54 1 5001 1.482 191.666 1.5 +----------------------------------------------------------------------------- + Total 74.570 12855.043 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 100002 8.975 386.807 3.0 + PME spread 18 1 50001 10.823 466.428 3.6 + PME gather 18 1 50001 9.802 422.457 3.3 + PME 3D-FFT 18 1 100002 13.663 588.837 4.6 + PME 3D-FFT Comm. 18 1 200004 8.357 360.158 2.8 + PME solve Elec 18 1 50001 3.363 144.940 1.1 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 5368.855 74.570 7199.8 + (ns/day) (hour/ns) +Performance: 115.867 0.207 +Finished mdrun on rank 0 Thu Dec 2 18:16:19 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..e1ab6ff793 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,76 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 331 0 --:--:-- --:--:-- --:--:-- 331 + 100 2496k 100 2496k 0 0 2906k 0 --:--:-- --:--:-- --:--:-- 2906k + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Protein' +50000 steps, 100.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 5.3%. + The balanceable part of the MD step is 83%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % + Average PME mesh/force load: 0.885 + Part of the total run time spent waiting due to PP/PME imbalance: 2.5 % + + + Core t (s) Wall t (s) (%) + Time: 5368.855 74.570 7199.8 + (ns/day) (hour/ns) +Performance: 115.867 0.207 + +GROMACS reminds you: "Why add prime numbers? Prime numbers are made to be multiplied." (Lev Landau) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..bdae4d4a7f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..fb53ff1dc6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,611 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 159637 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn14 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1271384452 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 160 + fourier-ny = 280 + fourier-nz = 208 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 2.9207e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.808 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 + multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 +Minimum cell size due to bonded interactions: 0.548 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.010 nm +The maximum allowed number of cells is: X 18 Y 31 Z 23 +Domain decomposition grid 1 x 18 x 3, separate PME ranks 18 +PME domain decomposition: 1 x 18 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: Y 1 Z 1 +The initial domain decomposition cell size is: Y 1.78 nm Z 8.02 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.778 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: Y 1 Z 1 +The minimum size for domain decomposition cells is 1.331 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: Y 0.75 Z 0.17 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.331 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1165 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm + inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm + inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 165440 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 1403180 Atoms +Atom distribution over 54 domains: av 25984 stddev 350 min 25378 max 26590 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:08:31 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36790e+05 6.73802e+05 3.13008e+05 1.00469e+04 -1.64137e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.50522e+04 -6.85144e+05 1.84028e+06 -1.81446e+07 6.45446e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57126e+07 3.64375e+06 -1.20689e+07 -1.20689e+07 3.00094e+02 + Pressure (bar) Constr. rmsd + -1.17388e+01 6.01838e-06 + + +DD step 99 load imb.: force 12.0% pme mesh/force 0.935 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.7 %. +step 1000: timed with pme grid 160 280 208, coulomb cutoff 1.200: 7464.6 M-cycles +step 1200: timed with pme grid 144 256 192, coulomb cutoff 1.264: 7617.9 M-cycles +step 1400: timed with pme grid 128 224 192, coulomb cutoff 1.429: 9413.8 M-cycles +step 1600: timed with pme grid 144 240 192, coulomb cutoff 1.333: 8297.3 M-cycles +step 1800: timed with pme grid 144 256 192, coulomb cutoff 1.264: 6394.2 M-cycles +step 2000: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5746.0 M-cycles +step 2000 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 54 domains: av 25984 stddev 351 min 25391 max 26598 +step 2200: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5900.9 M-cycles +step 2400: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5489.7 M-cycles +step 2600: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5515.2 M-cycles +step 2800: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5969.7 M-cycles +step 3000: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5856.1 M-cycles +step 3200: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5465.1 M-cycles +step 3400: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5421.1 M-cycles + optimal pme grid 160 280 208, coulomb cutoff 1.200 + +DD step 4999 load imb.: force 11.6% pme mesh/force 0.921 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36456e+05 6.73680e+05 3.12492e+05 1.02422e+04 -1.65472e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46464e+04 -6.84806e+05 1.83717e+06 -1.81395e+07 6.46199e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57116e+07 3.64016e+06 -1.20714e+07 -1.20637e+07 2.99798e+02 + Pressure (bar) Constr. rmsd + -6.62652e+00 6.03927e-06 + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 7541 15.08200 + +Writing checkpoint, step 7541 at Thu Dec 2 18:12:53 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36091e+05 6.75164e+05 3.13339e+05 1.02627e+04 -1.68034e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.47041e+04 -6.85268e+05 1.84602e+06 -1.81536e+07 6.43923e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57157e+07 3.64411e+06 -1.20715e+07 -1.20613e+07 3.00123e+02 + Pressure (bar) Constr. rmsd + 1.63546e+01 6.04496e-06 + + +Energy conservation over simulation part #1 of length 15.082 ns, time 0 to 15.082 ns + Conserved energy drift: 3.60e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 7542 steps using 76 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36417e+05 6.73535e+05 3.12615e+05 1.01196e+04 -1.65712e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46203e+04 -6.83898e+05 1.84134e+06 -1.81445e+07 6.17732e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57145e+07 3.64295e+06 -1.20715e+07 -1.20657e+07 3.00028e+02 + Pressure (bar) Constr. rmsd + -9.27066e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 1.82000e+01 3.20000e+01 2.40763e+01 + + Total Virial (kJ/mol) + 1.21351e+06 -3.79652e+02 7.06053e+02 + -3.78949e+02 1.21094e+06 4.70636e+02 + 7.06477e+02 4.65587e+02 1.23024e+06 + + Pressure (bar) + -1.59487e+01 1.24006e+00 -2.41099e+00 + 1.23839e+00 -8.67431e+00 -9.54881e-01 + -2.41199e+00 -9.42925e-01 -3.18900e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 61304.272320 551738.451 0.1 + NxN Ewald Elec. + LJ [F] 6025275.439488 469971484.280 62.4 + NxN Ewald Elec. + LJ [V&F] 62102.929088 8011277.852 1.1 + NxN LJ [F] 6.345504 285.548 0.0 + NxN LJ [V&F] 0.064096 4.166 0.0 + NxN Ewald Elec. [F] 3869942.886080 236066516.051 31.3 + NxN Ewald Elec. [V&F] 39887.753216 3350571.270 0.4 + 1,4 nonbonded interactions 5582.558232 502430.241 0.1 + Calc Weights 31748.350680 1142940.624 0.2 + Spread Q Bspline 677298.147840 1354596.296 0.2 + Gather F Bspline 677298.147840 4063788.887 0.5 + 3D-FFT 3089695.510248 24717564.082 3.3 + Solve PME 5874.508800 375968.563 0.0 + Reset In Box 103.835320 311.506 0.0 + CG-CoM 106.641680 319.925 0.0 + Bonds 845.805132 49902.503 0.0 + Propers 5999.826924 1373960.366 0.2 + Impropers 84.213972 17516.506 0.0 + Virial 1062.641160 19127.541 0.0 + Stop-CM 2.806360 28.064 0.0 + P-Coupling 1059.400900 6356.405 0.0 + Calc-Ekin 2120.204980 57245.534 0.0 + Lincs 1349.144360 80948.662 0.0 + Lincs-Mat 9023.061504 36092.246 0.0 + Constraint-V 11650.909978 104858.190 0.0 + Constraint-Vir 1032.635684 24783.256 0.0 + Settle 2984.207086 1104156.622 0.1 + CMAP 21.374028 36335.848 0.0 + Urey-Bradley 3991.060476 730364.067 0.1 +----------------------------------------------------------------------------- + Total 753751473.552 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 1443157.7 + av. #atoms communicated per step for LINCS: 2 x 84245.7 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 6.5%. + The balanceable part of the MD step is 67%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.3%. + Average PME mesh/force load: 0.989 + Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 75 15.729 2033.719 4.5 + DD comm. load 54 1 20 0.004 0.455 0.0 + DD comm. bounds 54 1 17 0.016 2.105 0.0 + Send X to PME 54 1 7542 0.984 127.174 0.3 + Neighbor search 54 1 76 4.447 574.920 1.3 + Comm. coord. 54 1 7466 5.030 650.327 1.4 + Force 54 1 7542 186.146 24067.798 53.1 + Wait + Comm. F 54 1 7542 17.334 2241.196 4.9 + PME mesh * 18 1 7542 196.116 8452.316 18.6 + PME wait for PP * 66.993 2887.314 6.4 + Wait + Recv. PME F 54 1 7542 10.253 1325.629 2.9 + NB X/F buffer ops. 54 1 22474 3.115 402.720 0.9 + Write traj. 54 1 3 0.055 7.147 0.0 + Update 54 1 7542 1.430 184.897 0.4 + Constraints 54 1 7542 14.680 1898.042 4.2 + Comm. energies 54 1 756 3.123 403.738 0.9 + Rest 0.770 99.582 0.2 +----------------------------------------------------------------------------- + Total 263.114 45359.265 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 15084 26.929 1160.578 2.6 + PME spread 18 1 7542 54.585 2352.516 5.2 + PME gather 18 1 7542 38.174 1645.238 3.6 + PME 3D-FFT 18 1 15084 54.454 2346.867 5.2 + PME 3D-FFT Comm. 18 1 15084 17.721 763.736 1.7 + PME solve Elec 18 1 7542 4.209 181.402 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 18944.192 263.114 7200.0 + (ns/day) (hour/ns) +Performance: 4.953 4.845 +Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..b5c3eca4e6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,490 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 1000 0 --:--:-- --:--:-- --:--:-- 1000 + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 36.9M 0 247k 0 0 103k 0 0:06:05 0:00:02 0:06:03 123k 100 36.9M 100 36.9M 0 0 14.6M 0 0:00:02 0:00:02 --:--:-- 17.2M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223857 ON gcn14 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223857.0 ON gcn14 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..60868b664f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..5c999b184c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,599 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 30303 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn32 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1271384452 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 160 + fourier-ny = 280 + fourier-nz = 208 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 1 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 2.9207e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.808 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 + multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 +Minimum cell size due to bonded interactions: 0.548 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.20 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.010 nm +The maximum allowed number of cells is: X 18 Y 31 Z 23 +Domain decomposition grid 1 x 18 x 3, separate PME ranks 18 +PME domain decomposition: 1 x 18 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: Y 1 Z 1 +The initial domain decomposition cell size is: Y 1.78 nm Z 8.02 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.778 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: Y 1 Z 1 +The minimum size for domain decomposition cells is 1.331 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: Y 0.75 Z 0.17 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.331 nm + two-body bonded interactions (-rdd) 1.331 nm + multi-body bonded interactions (-rdd) 1.331 nm + atoms separated by up to 5 constraints (-rcon) 1.331 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1165 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1165 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm + inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm + inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 165440 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 1403180 Atoms +Atom distribution over 54 domains: av 25984 stddev 350 min 25378 max 26590 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:11:52 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36790e+05 6.73802e+05 3.13008e+05 1.00469e+04 -1.64137e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.50522e+04 -6.85144e+05 1.84028e+06 -1.81446e+07 6.45446e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57126e+07 3.64375e+06 -1.20689e+07 -1.20689e+07 3.00094e+02 + Pressure (bar) Constr. rmsd + -1.17392e+01 6.01828e-06 + + +DD step 99 load imb.: force 24.1% pme mesh/force 0.943 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 18.4 %. +step 1300: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5129.3 M-cycles +step 1500: timed with pme grid 144 256 192, coulomb cutoff 1.264: 5710.8 M-cycles +step 1700: timed with pme grid 128 224 192, coulomb cutoff 1.429: 7320.7 M-cycles +step 1900: timed with pme grid 144 240 192, coulomb cutoff 1.333: 6312.1 M-cycles +step 2100: timed with pme grid 144 256 192, coulomb cutoff 1.264: 5708.3 M-cycles +step 2300: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5591.1 M-cycles +step 2500: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5902.6 M-cycles +step 2700: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5327.9 M-cycles +step 2900: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5207.7 M-cycles + optimal pme grid 160 280 208, coulomb cutoff 1.200 + +DD step 4999 vol min/aver 0.713 load imb.: force 5.9% pme mesh/force 1.280 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.35698e+05 6.72959e+05 3.12993e+05 1.00031e+04 -1.66497e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46542e+04 -6.86512e+05 1.84707e+06 -1.81493e+07 6.47026e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57143e+07 3.64442e+06 -1.20699e+07 -1.20635e+07 3.00149e+02 + Pressure (bar) Constr. rmsd + 2.54258e+00 6.05195e-06 + + +step 6000 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 54 domains: av 25984 stddev 342 min 25267 max 26490 + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 7881 15.76200 + +Writing checkpoint, step 7881 at Thu Dec 2 18:16:31 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.35719e+05 6.72010e+05 3.12936e+05 9.90865e+03 -1.65895e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.49898e+04 -6.85746e+05 1.84552e+06 -1.81471e+07 6.47147e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57136e+07 3.64311e+06 -1.20705e+07 -1.20607e+07 3.00041e+02 + Pressure (bar) Constr. rmsd + 3.31106e+00 6.03381e-06 + + +Energy conservation over simulation part #1 of length 15.762 ns, time 0 to 15.762 ns + Conserved energy drift: 3.73e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 7882 steps using 79 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 1.36329e+05 6.73129e+05 3.12512e+05 1.01169e+04 -1.65650e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 9.46551e+04 -6.85019e+05 1.84132e+06 -1.81424e+07 6.23924e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -1.57135e+07 3.64334e+06 -1.20702e+07 -1.20652e+07 3.00060e+02 + Pressure (bar) Constr. rmsd + -5.93481e+00 0.00000e+00 + + Box-X Box-Y Box-Z + 1.82000e+01 3.20000e+01 2.40757e+01 + + Total Virial (kJ/mol) + 1.21040e+06 -4.47311e+02 -2.15505e+02 + -4.50214e+02 1.20956e+06 -1.52004e+02 + -2.18189e+02 -1.56804e+02 1.23090e+06 + + Pressure (bar) + -8.92600e+00 7.83379e-01 -1.95838e-01 + 7.90255e-01 -4.39123e+00 4.09383e-01 + -1.89480e-01 4.20750e-01 -4.48719e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 63705.124730 573346.123 0.1 + NxN Ewald Elec. + LJ [F] 6261036.203920 488360823.906 62.3 + NxN Ewald Elec. + LJ [V&F] 64169.730352 8277895.215 1.1 + NxN LJ [F] 5.027616 226.243 0.0 + NxN LJ [V&F] 0.050784 3.301 0.0 + NxN Ewald Elec. [F] 4017703.460336 245079911.080 31.3 + NxN Ewald Elec. [V&F] 41178.954000 3459032.136 0.4 + 1,4 nonbonded interactions 5834.224872 525080.238 0.1 + Calc Weights 33179.594280 1194465.394 0.2 + Spread Q Bspline 707831.344640 1415662.689 0.2 + Gather F Bspline 707831.344640 4246988.068 0.5 + 3D-FFT 3265193.939208 26121551.514 3.3 + Solve PME 6176.332800 395285.299 0.1 + Reset In Box 108.044860 324.135 0.0 + CG-CoM 110.851220 332.554 0.0 + Bonds 883.934772 52152.152 0.0 + Propers 6270.304404 1435899.709 0.2 + Impropers 88.010412 18306.166 0.0 + Virial 1110.431900 19987.774 0.0 + Stop-CM 2.806360 28.064 0.0 + P-Coupling 1107.109020 6642.654 0.0 + Calc-Ekin 2215.621220 59821.773 0.0 + Lincs 1410.152836 84609.170 0.0 + Lincs-Mat 9432.170952 37728.684 0.0 + Constraint-V 12175.813592 109582.322 0.0 + Constraint-Vir 1079.024890 25896.597 0.0 + Settle 3118.502640 1153845.977 0.1 + CMAP 22.337588 37973.900 0.0 + Urey-Bradley 4170.980996 763289.522 0.1 +----------------------------------------------------------------------------- + Total 783456692.358 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 1445058.5 + av. #atoms communicated per step for LINCS: 2 x 84603.5 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 4.0%. + The balanceable part of the MD step is 75%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 3.0%. + Average PME mesh/force load: 0.996 + Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 78 16.350 2113.921 4.4 + DD comm. load 54 1 59 0.008 1.050 0.0 + DD comm. bounds 54 1 57 0.120 15.546 0.0 + Send X to PME 54 1 7882 0.993 128.430 0.3 + Neighbor search 54 1 79 4.604 595.233 1.2 + Comm. coord. 54 1 7803 5.057 653.889 1.4 + Force 54 1 7882 192.789 24926.696 51.8 + Wait + Comm. F 54 1 7882 13.527 1748.924 3.6 + PME mesh * 18 1 7882 212.691 9166.640 19.0 + PME wait for PP * 66.478 2865.108 6.0 + Wait + Recv. PME F 54 1 7882 21.853 2825.526 5.9 + NB X/F buffer ops. 54 1 23488 3.439 444.657 0.9 + Write traj. 54 1 3 0.067 8.723 0.0 + Update 54 1 7882 1.661 214.817 0.4 + Constraints 54 1 7882 13.609 1759.565 3.7 + Comm. energies 54 1 790 4.445 574.710 1.2 + Rest 0.651 84.127 0.2 +----------------------------------------------------------------------------- + Total 279.173 48127.751 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 15764 33.553 1446.072 3.0 + PME spread 18 1 7882 56.564 2437.801 5.1 + PME gather 18 1 7882 39.965 1722.426 3.6 + PME 3D-FFT 18 1 15764 56.552 2437.300 5.1 + PME 3D-FFT Comm. 18 1 15764 21.562 929.279 1.9 + PME solve Elec 18 1 7882 4.452 191.883 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 20100.451 279.173 7200.0 + (ns/day) (hour/ns) +Performance: 4.879 4.919 +Finished mdrun on rank 0 Thu Dec 2 18:16:31 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..b89fa6350c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,490 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 839 0 --:--:-- --:--:-- --:--:-- 843 + 100 36.9M 100 36.9M 0 0 113M 0 --:--:-- --:--:-- --:--:-- 113M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223858 ON gcn32 CANCELLED AT 2021-12-02T18:16:31 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223858.0 ON gcn32 CANCELLED AT 2021-12-02T18:16:31 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..5a4a55bcf8 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..c2b7699c9c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,598 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 182960 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn30 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1993 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 5000 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.9 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.9 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.9 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 1e-05 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.683 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 + multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 +Minimum cell size due to bonded interactions: 0.546 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.33 +Will use 48 particle-particle and 24 PME only ranks +This is a guess, check the performance at the end of the log file +Using 24 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 48 cells with a minimum initial size of 0.854 nm +The maximum allowed number of cells is: X 24 Y 18 Z 19 +Domain decomposition grid 24 x 1 x 2, separate PME ranks 24 +PME domain decomposition: 24 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Z 1 +The initial domain decomposition cell size is: X 0.89 nm Z 8.35 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 0.887 nm + atoms separated by up to 5 constraints (-rcon) 0.887 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Z 1 +The minimum size for domain decomposition cells is 0.709 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.80 Z 0.12 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 0.709 nm + atoms separated by up to 5 constraints (-rcon) 0.709 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.288146 nm for Ewald +Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 +Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 + +Generated table with 1005 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm + inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm + inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 48 domains: av 9695 stddev 841 min 6850 max 10973 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:15 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08781e+06 6.67164e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50851e+06 1.23979e+06 -3.26872e+06 -3.26873e+06 2.99959e+02 + Pressure (bar) Constr. rmsd + 1.10152e+02 1.47489e-04 + + +DD step 79 load imb.: force 15.9% pme mesh/force 1.405 +step 480: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1835.1 M-cycles +step 640: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1913.3 M-cycles +step 800: timed with pme grid 160 112 120, coulomb cutoff 1.077: 2126.0 M-cycles +step 960: timed with pme grid 160 120 120, coulomb cutoff 1.044: 1982.4 M-cycles +step 1120: timed with pme grid 160 120 128, coulomb cutoff 1.005: 1935.1 M-cycles +step 1280: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1912.7 M-cycles +step 1440: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1868.1 M-cycles +step 1600: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1857.3 M-cycles +step 1760: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1836.0 M-cycles +step 1920: timed with pme grid 160 120 120, coulomb cutoff 1.044: 1995.7 M-cycles +step 2080: timed with pme grid 160 120 128, coulomb cutoff 1.005: 2015.2 M-cycles +step 2240: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1966.6 M-cycles +step 2400: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1885.5 M-cycles +step 2560: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1881.8 M-cycles +step 2720: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1953.0 M-cycles + optimal pme grid 192 144 144, coulomb cutoff 0.900 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.75790e+04 3.90391e+05 1.74848e+05 5.58954e+03 -6.64046e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29911e+04 -4.24006e+05 2.41757e+05 -5.08052e+06 6.71530e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50085e+06 1.23072e+06 -3.27013e+06 -3.33356e+06 2.97766e+02 + Pressure (bar) Constr. rmsd + -1.97974e+01 1.46273e-04 + + +step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.0 %. + +DD step 9999 vol min/aver 0.898 load imb.: force 4.0% pme mesh/force 0.921 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:16:12 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.73795e+04 3.88197e+05 1.74676e+05 5.42853e+03 -6.44624e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.31136e+04 -4.24479e+05 2.41298e+05 -5.08041e+06 6.72812e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50396e+06 1.23344e+06 -3.27052e+06 -3.39436e+06 2.98424e+02 + Pressure (bar) Constr. rmsd + -4.86143e+01 1.46405e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.35e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.78220e+04 3.89085e+05 1.74019e+05 5.41519e+03 -6.50464e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28438e+04 -4.24332e+05 2.42196e+05 -5.07819e+06 6.27292e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50492e+06 1.23352e+06 -3.27140e+06 -3.33375e+06 2.98441e+02 + Pressure (bar) Constr. rmsd + -3.66217e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.12573e+01 1.60655e+01 1.66798e+01 + + Total Virial (kJ/mol) + 4.14477e+05 6.29535e+02 -1.01699e+03 + 6.29317e+02 4.13824e+05 8.21626e+02 + -1.01716e+03 8.21519e+02 4.24051e+05 + + Pressure (bar) + -5.73251e+01 -3.15452e+00 2.99901e+00 + -3.15324e+00 -5.34803e+01 -5.08321e+00 + 3.00003e+00 -5.08259e+00 9.40210e-01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 22243.590420 200192.314 0.1 + NxN Ewald Elec. + LJ [F] 2389309.952704 157694456.878 87.7 + NxN Ewald Elec. + LJ [V&F] 24345.503856 2604968.913 1.4 + NxN Ewald Elec. [F] 7829.257344 477584.698 0.3 + NxN Ewald Elec. [V&F] 79.829904 6705.712 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.2 + Calc Weights 13963.366197 502681.183 0.3 + Spread Q Bspline 297885.145536 595770.291 0.3 + Gather F Bspline 297885.145536 1787310.873 1.0 + 3D-FFT 1624836.502078 12998692.017 7.2 + Solve PME 262.335488 16789.471 0.0 + Reset In Box 58.174875 174.525 0.0 + CG-CoM 58.640274 175.921 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.6 + Impropers 58.315831 12129.693 0.0 + Virial 468.026559 8424.478 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4453.921411 267235.285 0.1 + Lincs-Mat 75003.733248 300014.933 0.2 + Constraint-V 8907.842822 80170.585 0.0 + Constraint-Vir 445.793443 10699.043 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.4 +----------------------------------------------------------------------------- + Total 179780803.742 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 612854.8 + av. #atoms communicated per step for LINCS: 2 x 50013.5 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 6.6%. + The balanceable part of the MD step is 67%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % + Average PME mesh/force load: 1.004 + Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 48 MPI ranks doing PP, and +on 24 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 48 1 125 10.692 1228.794 6.0 + DD comm. load 48 1 28 0.003 0.320 0.0 + DD comm. bounds 48 1 26 0.010 1.154 0.0 + Send X to PME 48 1 10001 0.981 112.730 0.6 + Neighbor search 48 1 126 1.705 195.951 1.0 + Comm. coord. 48 1 9875 4.086 469.650 2.3 + Force 48 1 10001 53.552 6154.689 30.0 + Wait + Comm. F 48 1 10001 11.700 1344.633 6.6 + PME mesh * 24 1 10001 73.361 4215.633 20.6 + PME wait for PP * 45.455 2612.037 12.8 + Wait + Recv. PME F 48 1 10001 13.605 1563.628 7.6 + NB X/F buffer ops. 48 1 29751 1.361 156.473 0.8 + Write traj. 48 1 3 0.036 4.096 0.0 + Update 48 1 10001 0.575 66.110 0.3 + Constraints 48 1 10001 16.185 1860.088 9.1 + Comm. energies 48 1 1001 3.825 439.552 2.1 + Rest 0.501 57.584 0.3 +----------------------------------------------------------------------------- + Total 118.816 20483.179 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 24 1 20002 11.883 682.844 3.3 + PME spread 24 1 10001 14.328 823.359 4.0 + PME gather 24 1 10001 10.878 625.113 3.1 + PME 3D-FFT 24 1 20002 15.159 871.128 4.3 + PME 3D-FFT Comm. 24 1 20002 18.832 1082.173 5.3 + PME solve Elec 24 1 10001 2.253 129.446 0.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 8554.748 118.816 7200.0 + (ns/day) (hour/ns) +Performance: 14.545 1.650 +Finished mdrun on rank 0 Thu Dec 2 18:16:13 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..abe470e7c4 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,76 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 839 0 --:--:-- --:--:-- --:--:-- 839 + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 15.4M 100 15.4M 0 0 13.6M 0 0:00:01 0:00:01 --:--:-- 21.8M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 2020.4 (single precision) +Note: file tpx version 119, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 6.6%. + The balanceable part of the MD step is 67%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % + Average PME mesh/force load: 1.004 + Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % + + + Core t (s) Wall t (s) (%) + Time: 8554.748 118.816 7200.0 + (ns/day) (hour/ns) +Performance: 14.545 1.650 + +GROMACS reminds you: "Nada e organico, e tudo programado" (Pitty) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..a3d0afa38d --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..7512fd3e31 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,579 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 165808 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn24 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 1993 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 5000 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 1000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 0.9 + coulombtype = PME + coulomb-modifier = Potential-shift + rcoulomb-switch = 0 + rcoulomb = 0.9 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Potential-shift + rvdw-switch = 0 + rvdw = 0.9 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 1e-05 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.683 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 + multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 +Minimum cell size due to bonded interactions: 0.546 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.33 +Will use 48 particle-particle and 24 PME only ranks +This is a guess, check the performance at the end of the log file +Using 24 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 48 cells with a minimum initial size of 0.854 nm +The maximum allowed number of cells is: X 24 Y 18 Z 19 +Domain decomposition grid 24 x 1 x 2, separate PME ranks 24 +PME domain decomposition: 24 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Z 1 +The initial domain decomposition cell size is: X 0.89 nm Z 8.35 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 0.887 nm + atoms separated by up to 5 constraints (-rcon) 0.887 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Z 1 +The minimum size for domain decomposition cells is 0.709 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.80 Z 0.12 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.010 nm + two-body bonded interactions (-rdd) 1.010 nm + multi-body bonded interactions (-rdd) 0.709 nm + atoms separated by up to 5 constraints (-rcon) 0.709 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.288146 nm for Ewald +Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 +Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 + +Generated table with 1005 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1005 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm + inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm + inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm + +Using Lorentz-Berthelot Lennard-Jones combination rule + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 48 domains: av 9695 stddev 841 min 6850 max 10973 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:16 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08781e+06 6.67164e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50851e+06 1.23979e+06 -3.26872e+06 -3.26873e+06 2.99959e+02 + Pressure (bar) Constr. rmsd + 1.10152e+02 1.47489e-04 + + +DD step 79 load imb.: force 11.4% pme mesh/force 0.947 + +step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.5 %. +step 640: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1101.3 M-cycles +step 800: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1418.9 M-cycles +step 960: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1176.1 M-cycles +step 1120: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1087.7 M-cycles + optimal pme grid 192 144 144, coulomb cutoff 0.900 +step 4800 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 48 domains: av 9695 stddev 817 min 7092 max 10880 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.82573e+04 3.88769e+05 1.74104e+05 5.52658e+03 -6.37116e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29050e+04 -4.23705e+05 2.38258e+05 -5.07671e+06 6.71151e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50185e+06 1.23291e+06 -3.26894e+06 -3.33426e+06 2.98295e+02 + Pressure (bar) Constr. rmsd + -1.22041e+02 1.46034e-04 + + +DD step 9999 load imb.: force 11.5% pme mesh/force 0.936 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:16:10 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.84122e+04 3.90700e+05 1.73145e+05 5.33730e+03 -6.41556e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.29159e+04 -4.24423e+05 2.45498e+05 -5.08470e+06 6.71448e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50238e+06 1.23224e+06 -3.27014e+06 -3.39482e+06 2.98133e+02 + Pressure (bar) Constr. rmsd + -4.67480e+01 1.46251e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.35e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.78370e+04 3.89076e+05 1.74006e+05 5.41599e+03 -6.40315e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.28661e+04 -4.24151e+05 2.42375e+05 -5.08166e+06 6.65783e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.50406e+06 1.23343e+06 -3.27063e+06 -3.33425e+06 2.98421e+02 + Pressure (bar) Constr. rmsd + -3.47051e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.12581e+01 1.60661e+01 1.66804e+01 + + Total Virial (kJ/mol) + 4.15259e+05 4.25748e+02 -6.95335e+02 + 4.25545e+02 4.14377e+05 7.17331e+02 + -6.95537e+02 7.17508e+02 4.21642e+05 + + Pressure (bar) + -6.21934e+01 -2.27902e+00 1.09525e+00 + -2.27783e+00 -5.74159e+01 -5.03444e+00 + 1.09643e+00 -5.03547e+00 1.54940e+01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 21541.141160 193870.270 0.1 + NxN Ewald Elec. + LJ [F] 2278513.181712 150381869.993 86.8 + NxN Ewald Elec. + LJ [V&F] 23233.127712 2485944.665 1.4 + NxN Ewald Elec. [F] 7690.943728 469147.567 0.3 + NxN Ewald Elec. [V&F] 78.519520 6595.640 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.2 + Calc Weights 13963.366197 502681.183 0.3 + Spread Q Bspline 297885.145536 595770.291 0.3 + Gather F Bspline 297885.145536 1787310.873 1.0 + 3D-FFT 1730308.221118 13842465.769 8.0 + Solve PME 274.541568 17570.660 0.0 + Reset In Box 57.709476 173.128 0.0 + CG-CoM 58.640274 175.921 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.6 + Impropers 58.315831 12129.693 0.0 + Virial 468.026559 8424.478 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4454.167574 267250.054 0.2 + Lincs-Mat 74998.419312 299993.677 0.2 + Constraint-V 8908.335148 80175.016 0.0 + Constraint-Vir 445.817486 10699.620 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.4 +----------------------------------------------------------------------------- + Total 173178875.430 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 602886.0 + av. #atoms communicated per step for LINCS: 2 x 50165.2 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 7.6%. + The balanceable part of the MD step is 58%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Average PME mesh/force load: 1.089 + Part of the total run time spent waiting due to PP/PME imbalance: 3.8 % + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 48 MPI ranks doing PP, and +on 24 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 48 1 125 4.855 557.932 2.8 + DD comm. load 48 1 61 0.008 0.970 0.0 + DD comm. bounds 48 1 57 0.076 8.739 0.0 + Send X to PME 48 1 10001 1.071 123.080 0.6 + Neighbor search 48 1 126 1.677 192.705 1.0 + Comm. coord. 48 1 9875 4.089 469.951 2.4 + Force 48 1 10001 51.520 5921.218 30.0 + Wait + Comm. F 48 1 10001 10.598 1218.006 6.2 + PME mesh * 24 1 10001 76.543 4398.508 22.3 + PME wait for PP * 38.042 2186.054 11.1 + Wait + Recv. PME F 48 1 10001 17.725 2037.107 10.3 + NB X/F buffer ops. 48 1 29751 1.371 157.520 0.8 + Write traj. 48 1 3 0.036 4.161 0.0 + Update 48 1 10001 0.589 67.660 0.3 + Constraints 48 1 10001 16.500 1896.312 9.6 + Comm. energies 48 1 1001 4.118 473.294 2.4 + Rest 0.353 40.605 0.2 +----------------------------------------------------------------------------- + Total 114.586 19753.891 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 24 1 20002 12.152 698.333 3.5 + PME spread 24 1 10001 14.523 834.589 4.2 + PME gather 24 1 10001 11.005 632.405 3.2 + PME 3D-FFT 24 1 20002 15.930 915.415 4.6 + PME 3D-FFT Comm. 24 1 20002 20.571 1182.136 6.0 + PME solve Elec 24 1 10001 2.333 134.090 0.7 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 8250.124 114.586 7200.0 + (ns/day) (hour/ns) +Performance: 15.082 1.591 +Finished mdrun on rank 0 Thu Dec 2 18:16:11 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..195a856659 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,75 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 835 0 --:--:-- --:--:-- --:--:-- 835 + 0 15.4M 0 0 0 0 0 0 --:--:-- 0:00:01 --:--:-- 0 100 15.4M 100 15.4M 0 0 13.8M 0 0:00:01 0:00:01 --:--:-- 350M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 2020.4 (single precision) +Note: file tpx version 119, software tpx version 122 +Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 7.6%. + The balanceable part of the MD step is 58%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 4.4%. + Average PME mesh/force load: 1.089 + Part of the total run time spent waiting due to PP/PME imbalance: 3.8 % + + + Core t (s) Wall t (s) (%) + Time: 8250.124 114.586 7200.0 + (ns/day) (hour/ns) +Performance: 15.082 1.591 + +GROMACS reminds you: "I have not failed. I've just found 10,000 ways that won't work" (Thomas Alva Edison) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..3fe8b744f1 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..eec9972db7 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,601 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 168932 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn14 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3388306649 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.800 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 + multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 +Minimum cell size due to bonded interactions: 0.551 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.23 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.000 nm +The maximum allowed number of cells is: X 21 Y 16 Z 16 +Domain decomposition grid 18 x 1 x 3, separate PME ranks 18 +PME domain decomposition: 18 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Z 1 +The initial domain decomposition cell size is: X 1.19 nm Z 5.59 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.186 nm + atoms separated by up to 5 constraints (-rcon) 1.186 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Z 2 +The minimum size for domain decomposition cells is 0.869 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.73 Z 0.16 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 0.869 nm + atoms separated by up to 5 constraints (-rcon) 0.869 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1153 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm + inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 54 domains: av 8618 stddev 1933 min 4933 max 11410 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:15 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.80213e+04 3.88660e+05 1.74053e+05 5.44656e+03 -6.22570e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03912e+06 2.24918e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.55824e+06 1.23097e+06 -3.32727e+06 -3.32726e+06 2.97824e+02 + Pressure (bar) Constr. rmsd + -7.34876e+01 1.46228e-04 + + +DD step 99 load imb.: force 42.8% pme mesh/force 0.533 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 26.5 %. +step 1100: timed with pme grid 192 144 144, coulomb cutoff 1.200: 3690.6 M-cycles +step 1300: timed with pme grid 168 128 128, coulomb cutoff 1.309: 4118.7 M-cycles +step 1500: timed with pme grid 160 112 120, coulomb cutoff 1.441: 4575.7 M-cycles +step 1700: timed with pme grid 160 120 120, coulomb cutoff 1.396: 4412.8 M-cycles +step 1900: timed with pme grid 160 120 128, coulomb cutoff 1.345: 4215.6 M-cycles +step 2000 Turning off dynamic load balancing, because it is degrading performance. +Atom distribution over 54 domains: av 8618 stddev 1921 min 4870 max 11343 +step 2100: timed with pme grid 160 128 128, coulomb cutoff 1.335: 4646.7 M-cycles +step 2300: timed with pme grid 168 128 128, coulomb cutoff 1.309: 4397.3 M-cycles +step 2500: timed with pme grid 168 128 144, coulomb cutoff 1.271: 4248.4 M-cycles +step 2700: timed with pme grid 192 144 144, coulomb cutoff 1.200: 4049.4 M-cycles + optimal pme grid 192 144 144, coulomb cutoff 1.200 + +DD step 4999 load imb.: force 42.6% pme mesh/force 0.527 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.74493e+04 3.87763e+05 1.73985e+05 5.41261e+03 -6.27618e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.30312e+04 -4.23613e+05 1.92681e+05 -5.04456e+06 2.24771e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56165e+06 1.23290e+06 -3.32875e+06 -3.38679e+06 2.98291e+02 + Pressure (bar) Constr. rmsd + -2.42775e+01 1.46369e-04 + + +DD step 9999 load imb.: force 41.3% pme mesh/force 0.519 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:17:23 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.72216e+04 3.87637e+05 1.74122e+05 5.34014e+03 -6.48138e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.32315e+04 -4.23686e+05 1.86582e+05 -5.03805e+06 2.22169e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56186e+06 1.23472e+06 -3.32714e+06 -3.44634e+06 2.98733e+02 + Pressure (bar) Constr. rmsd + -1.05809e+02 1.46322e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.28e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.74730e+04 3.87809e+05 1.74003e+05 5.39669e+03 -6.31780e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.30326e+04 -4.24100e+05 1.91154e+05 -5.04183e+06 2.15101e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56187e+06 1.23355e+06 -3.32832e+06 -3.38682e+06 2.98448e+02 + Pressure (bar) Constr. rmsd + -5.70554e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.13203e+01 1.61131e+01 1.67292e+01 + + Total Virial (kJ/mol) + 4.18604e+05 1.21689e+03 -1.31325e+02 + 1.21683e+03 4.19735e+05 -3.13848e+01 + -1.31099e+02 -3.16173e+01 4.24815e+05 + + Pressure (bar) + -7.98094e+01 -6.57823e+00 -2.52786e+00 + -6.57790e+00 -8.66248e+01 -5.84662e-01 + -2.52916e+00 -5.83317e-01 -4.73200e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 24742.787714 222685.089 0.1 + NxN Ewald Elec. + LJ [F] 4269642.292080 333032098.782 92.5 + NxN Ewald Elec. + LJ [V&F] 43542.416240 5616971.695 1.6 + NxN LJ [F] 15.336288 690.133 0.0 + NxN LJ [V&F] 0.154912 10.069 0.0 + NxN Ewald Elec. [F] 36522.219888 2227855.413 0.6 + NxN Ewald Elec. [V&F] 372.344144 31276.908 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.1 + Calc Weights 13963.366197 502681.183 0.1 + Spread Q Bspline 297885.145536 595770.291 0.2 + Gather F Bspline 297885.145536 1787310.873 0.5 + 3D-FFT 1656167.625438 13249341.004 3.7 + Solve PME 266.062848 17028.022 0.0 + Reset In Box 46.074501 138.224 0.0 + CG-CoM 47.005299 141.016 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.3 + Impropers 58.315831 12129.693 0.0 + Virial 468.296829 8429.343 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4382.076384 262924.583 0.1 + Lincs-Mat 73981.604424 295926.418 0.1 + Constraint-V 8764.152768 78877.375 0.0 + Constraint-Vir 438.602184 10526.452 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.2 +----------------------------------------------------------------------------- + Total 360169439.497 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 701317.1 + av. #atoms communicated per step for LINCS: 2 x 41464.7 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 16.4%. + The balanceable part of the MD step is 53%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 8.6%. + Average PME mesh/force load: 0.817 + Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % + +NOTE: 8.6 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 100 10.896 1408.739 4.3 + DD comm. load 54 1 21 0.001 0.124 0.0 + DD comm. bounds 54 1 17 0.005 0.661 0.0 + Send X to PME 54 1 10001 0.975 126.023 0.4 + Neighbor search 54 1 101 1.718 222.104 0.7 + Comm. coord. 54 1 9900 5.299 685.111 2.1 + Force 54 1 10001 98.195 12696.168 38.8 + Wait + Comm. F 54 1 10001 28.948 3742.830 11.4 + PME mesh * 18 1 10001 85.889 3701.691 11.3 + PME wait for PP * 103.930 4479.228 13.7 + Wait + Recv. PME F 54 1 10001 5.195 671.671 2.1 + NB X/F buffer ops. 54 1 29801 1.150 148.714 0.5 + Write traj. 54 1 3 0.037 4.818 0.0 + Update 54 1 10001 0.433 56.006 0.2 + Constraints 54 1 10001 33.489 4329.965 13.2 + Comm. energies 54 1 1001 3.081 398.317 1.2 + Rest 0.400 51.692 0.2 +----------------------------------------------------------------------------- + Total 189.821 32723.924 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 20002 16.327 703.652 2.2 + PME spread 18 1 10001 21.709 935.635 2.9 + PME gather 18 1 10001 14.209 612.391 1.9 + PME 3D-FFT 18 1 20002 19.553 842.707 2.6 + PME 3D-FFT Comm. 18 1 20002 11.230 484.007 1.5 + PME solve Elec 18 1 10001 2.829 121.922 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 13667.071 189.821 7200.0 + (ns/day) (hour/ns) +Performance: 9.104 2.636 +Finished mdrun on rank 0 Thu Dec 2 18:17:25 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..9c792563f8 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 773 0 --:--:-- --:--:-- --:--:-- 773 + 0 15.5M 0 22877 0 0 22319 0 0:12:08 0:00:01 0:12:07 22319 100 15.5M 100 15.5M 0 0 14.5M 0 0:00:01 0:00:01 --:--:-- 377M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 16.4%. + The balanceable part of the MD step is 53%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 8.6%. + Average PME mesh/force load: 0.817 + Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % + +NOTE: 8.6 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + Core t (s) Wall t (s) (%) + Time: 13667.071 189.821 7200.0 + (ns/day) (hour/ns) +Performance: 9.104 2.636 + +GROMACS reminds you: "The physical chemists never use their eyes and are most lamentably lacking in chemical culture. It is essential to cast out from our midst, root and branch, this physical element and return to our laboratories." (Henry Edward Armstrong) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..22a6eaa5bf --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..ebd22e42aa --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,580 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 28245 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn7 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3388306649 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 192 + fourier-ny = 144 + fourier-nz = 144 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Isotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 994219 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.800 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 + multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 +Minimum cell size due to bonded interactions: 0.551 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm +Estimated maximum distance required for P-LINCS: 0.343 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.23 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.000 nm +The maximum allowed number of cells is: X 21 Y 16 Z 16 +Domain decomposition grid 18 x 1 x 3, separate PME ranks 18 +PME domain decomposition: 18 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 2 Z 1 +The initial domain decomposition cell size is: X 1.19 nm Z 5.59 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 1.186 nm + atoms separated by up to 5 constraints (-rcon) 1.186 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 2 Z 2 +The minimum size for domain decomposition cells is 0.869 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.73 Z 0.16 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.307 nm + two-body bonded interactions (-rdd) 1.307 nm + multi-body bonded interactions (-rdd) 0.869 nm + atoms separated by up to 5 constraints (-rcon) 0.869 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.000 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1153 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1153 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm + inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm + inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 401975 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration +309087 constraints are involved in constraint triangles, +will apply an additional matrix expansion of order 4 for couplings +between constraints inside triangles + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 465399 Atoms +Atom distribution over 54 domains: av 8618 stddev 1933 min 4933 max 11410 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:14:46 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.80213e+04 3.88660e+05 1.74053e+05 5.44656e+03 -6.22570e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03912e+06 2.24918e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.55824e+06 1.23097e+06 -3.32727e+06 -3.32726e+06 2.97824e+02 + Pressure (bar) Constr. rmsd + -7.34876e+01 1.46229e-04 + + +DD step 99 load imb.: force 46.5% pme mesh/force 0.588 + +step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.8 %. + +DD step 4999 vol min/aver 0.617 load imb.: force 4.0% pme mesh/force 0.745 + Step Time + 5000 10.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.75075e+04 3.88646e+05 1.73384e+05 5.55497e+03 -6.24403e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.32220e+04 -4.23166e+05 1.91107e+05 -5.04100e+06 2.23789e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.55861e+06 1.23017e+06 -3.32844e+06 -3.38676e+06 2.97631e+02 + Pressure (bar) Constr. rmsd + -5.86661e+01 1.46233e-04 + + +DD step 9999 vol min/aver 0.600 load imb.: force 4.6% pme mesh/force 0.717 + Step Time + 10000 20.00000 + +Writing checkpoint, step 10000 at Thu Dec 2 18:17:02 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.74441e+04 3.88585e+05 1.73903e+05 5.34378e+03 -6.33217e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.33966e+04 -4.24020e+05 1.90657e+05 -5.04738e+06 2.23197e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56608e+06 1.23612e+06 -3.32996e+06 -3.44647e+06 2.99072e+02 + Pressure (bar) Constr. rmsd + 3.21707e+01 1.46472e-04 + + +Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns + Conserved energy drift: -1.28e-02 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 10001 steps using 101 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 7.75578e+04 3.88418e+05 1.73924e+05 5.42636e+03 -6.26661e+03 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 5.30356e+04 -4.24168e+05 1.91192e+05 -5.04406e+06 2.23664e+04 + Potential Kinetic En. Total Energy Conserved En. Temperature + -4.56257e+06 1.23374e+06 -3.32883e+06 -3.38682e+06 2.98495e+02 + Pressure (bar) Constr. rmsd + -5.90451e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 2.13176e+01 1.61110e+01 1.67270e+01 + + Total Virial (kJ/mol) + 4.20897e+05 7.50293e+02 4.04994e+02 + 7.50224e+02 4.18767e+05 -2.99676e+02 + 4.05193e+02 -2.99781e+02 4.24709e+05 + + Pressure (bar) + -9.35618e+01 -3.83297e+00 -5.77337e+00 + -3.83257e+00 -7.98386e+01 -8.05210e-02 + -5.77453e+00 -7.99209e-02 -3.73511e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 23987.766492 215889.898 0.1 + NxN Ewald Elec. + LJ [F] 4122511.943616 321555931.602 92.1 + NxN Ewald Elec. + LJ [V&F] 42058.163968 5425503.152 1.6 + NxN LJ [F] 14.091264 634.107 0.0 + NxN LJ [V&F] 0.142336 9.252 0.0 + NxN Ewald Elec. [F] 36149.721696 2205133.023 0.6 + NxN Ewald Elec. [V&F] 368.818944 30980.791 0.0 + 1,4 nonbonded interactions 4142.834242 372855.082 0.1 + Calc Weights 13963.366197 502681.183 0.1 + Spread Q Bspline 297885.145536 595770.291 0.2 + Gather F Bspline 297885.145536 1787310.873 0.5 + 3D-FFT 1745964.959038 13967719.672 4.0 + Solve PME 276.507648 17696.489 0.0 + Reset In Box 46.539900 139.620 0.0 + CG-CoM 47.005299 141.016 0.0 + Bonds 624.032397 36817.911 0.0 + Propers 4471.577113 1023991.159 0.3 + Impropers 58.315831 12129.693 0.0 + Virial 468.296829 8429.343 0.0 + Stop-CM 1.396197 13.962 0.0 + P-Coupling 465.864399 2795.186 0.0 + Calc-Ekin 931.728798 25156.678 0.0 + Lincs 4378.599710 262715.983 0.1 + Lincs-Mat 73853.906280 295415.625 0.1 + Constraint-V 8757.199420 78814.795 0.0 + Constraint-Vir 438.253910 10518.094 0.0 + CMAP 14.171417 24091.409 0.0 + Urey-Bradley 3994.019362 730905.543 0.2 +----------------------------------------------------------------------------- + Total 349190191.433 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 697502.5 + av. #atoms communicated per step for LINCS: 2 x 42015.4 + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.7%. + The balanceable part of the MD step is 78%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 3.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % + Average PME mesh/force load: 0.709 + Part of the total run time spent waiting due to PP/PME imbalance: 6.1 % + +NOTE: 6.1 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 100 1.227 158.639 0.7 + DD comm. load 54 1 99 0.009 1.173 0.0 + DD comm. bounds 54 1 98 0.034 4.388 0.0 + Send X to PME 54 1 10001 1.932 249.817 1.1 + Neighbor search 54 1 101 1.669 215.775 0.9 + Comm. coord. 54 1 9900 2.668 344.950 1.5 + Force 54 1 10001 96.730 12506.686 53.1 + Wait + Comm. F 54 1 10001 9.570 1237.415 5.3 + PME mesh * 18 1 10001 76.681 3304.818 14.0 + PME wait for PP * 60.027 2587.069 11.0 + Wait + Recv. PME F 54 1 10001 1.978 255.708 1.1 + NB X/F buffer ops. 54 1 29801 1.259 162.740 0.7 + Write traj. 54 1 3 0.031 3.993 0.0 + Update 54 1 10001 0.485 62.745 0.3 + Constraints 54 1 10001 16.807 2173.026 9.2 + Comm. energies 54 1 1001 1.970 254.665 1.1 + Rest 0.341 44.127 0.2 +----------------------------------------------------------------------------- + Total 136.709 23567.797 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 20002 9.347 402.850 1.7 + PME spread 18 1 10001 20.925 901.820 3.8 + PME gather 18 1 10001 14.876 641.152 2.7 + PME 3D-FFT 18 1 20002 21.426 923.440 3.9 + PME 3D-FFT Comm. 18 1 20002 7.045 303.643 1.3 + PME solve Elec 18 1 10001 3.030 130.595 0.6 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 9843.044 136.709 7200.0 + (ns/day) (hour/ns) +Performance: 12.641 1.899 +Finished mdrun on rank 0 Thu Dec 2 18:17:03 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..4771fde4c7 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,81 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 3283 0 --:--:-- --:--:-- --:--:-- 3283 + 100 15.5M 100 15.5M 0 0 150M 0 --:--:-- --:--:-- --:--:-- 150M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. + +Writing final coordinates. + + +Dynamic load balancing report: + DLB was turned on during the run due to measured imbalance. + Average load imbalance: 4.7%. + The balanceable part of the MD step is 78%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 3.7%. + Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % + Average PME mesh/force load: 0.709 + Part of the total run time spent waiting due to PP/PME imbalance: 6.1 % + +NOTE: 6.1 % performance was lost because the PME ranks + had less work to do than the PP ranks. + You might want to decrease the number of PME ranks + or decrease the cut-off and the grid spacing. + + + Core t (s) Wall t (s) (%) + Time: 9843.044 136.709 7200.0 + (ns/day) (hour/ns) +Performance: 12.641 1.899 + +GROMACS reminds you: "Interfacing Space and Beyond..." (P. J. Harvey) + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..e8acde5add --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log new file mode 100644 index 0000000000..f2f2903a94 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log @@ -0,0 +1,583 @@ + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Process ID: 172804 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021.3-MODIFIED +This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. +If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. +Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb +Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn30 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ +https://doi.org/10.5281/zenodo.5053201 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3448832404 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 384 + fourier-ny = 384 + fourier-nz = 128 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 6.37861e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.821 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 + multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 +Minimum cell size due to bonded interactions: 0.555 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.19 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.026 nm +The maximum allowed number of cells is: X 42 Y 43 Z 14 +Domain decomposition grid 18 x 3 x 1, separate PME ranks 18 +PME domain decomposition: 18 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 +The initial domain decomposition cell size is: X 2.42 nm Y 15.00 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 2.422 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 +The minimum size for domain decomposition cells is 1.322 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.55 Y 0.09 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 1.322 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.001 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm + inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 573928 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 2997924 Atoms +Atom distribution over 54 domains: av 55517 stddev 429 min 54900 max 56528 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:08:15 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39630e+05 2.30393e+06 1.04148e+06 2.71773e+04 -2.47970e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07429e+05 -3.34243e+06 2.45027e+06 -3.22758e+07 1.36471e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89367e+07 7.96076e+06 -2.09759e+07 -2.09759e+07 3.00210e+02 + Pressure (bar) Constr. rmsd + 8.47437e+00 9.79673e-06 + + +DD step 99 load imb.: force 8.8% pme mesh/force 1.038 + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 3891 7.78200 + +Writing checkpoint, step 3891 at Thu Dec 2 18:12:54 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39881e+05 2.30147e+06 1.03897e+06 2.68346e+04 -2.46743e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07270e+05 -3.33924e+06 2.45067e+06 -3.22780e+07 1.36599e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89402e+07 7.96175e+06 -2.09785e+07 -2.09636e+07 3.00247e+02 + Pressure (bar) Constr. rmsd + 4.31600e+00 9.78839e-06 + + +Energy conservation over simulation part #1 of length 7.782 ns, time 0 to 7.782 ns + Conserved energy drift: 5.29e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 3892 steps using 39 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39449e+05 2.30367e+06 1.04030e+06 2.68536e+04 -2.46861e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07152e+05 -3.34064e+06 2.45655e+06 -3.22809e+07 1.36507e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89357e+07 7.95761e+06 -2.09781e+07 -2.09698e+07 3.00090e+02 + Pressure (bar) Constr. rmsd + 1.61763e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 4.36018e+01 4.49954e+01 1.50129e+01 + + Total Virial (kJ/mol) + 2.58363e+06 -3.02546e+03 -2.96359e+03 + -3.02052e+03 2.59187e+06 -1.45841e+03 + -2.94777e+03 -1.45075e+03 2.73906e+06 + + Pressure (bar) + 2.91304e+01 3.62269e+00 2.21808e+00 + 3.61713e+00 1.90645e+01 1.85976e+00 + 2.20024e+00 1.85113e+00 3.34015e-01 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 76771.032548 690939.293 0.1 + NxN Ewald Elec. + LJ [F] 7049591.080704 549868104.295 67.6 + NxN Ewald Elec. + LJ [V&F] 73205.141952 9443463.312 1.2 + NxN LJ [F] 6.364512 286.403 0.0 + NxN LJ [V&F] 0.064288 4.179 0.0 + NxN Ewald Elec. [F] 3420818.568000 208669932.648 25.6 + NxN Ewald Elec. [V&F] 35522.566656 2983895.599 0.4 + 1,4 nonbonded interactions 9868.461792 888161.561 0.1 + Calc Weights 35003.760624 1260135.382 0.2 + Spread Q Bspline 746746.893312 1493493.787 0.2 + Gather F Bspline 746746.893312 4480481.360 0.6 + 3D-FFT 3550998.808224 28407990.466 3.5 + Solve PME 573.898752 36729.520 0.0 + Reset In Box 113.921112 341.763 0.0 + CG-CoM 116.919036 350.757 0.0 + Bonds 1461.274752 86215.210 0.0 + Propers 10783.626672 2469450.508 0.3 + Impropers 109.987920 22877.487 0.0 + Virial 1173.138414 21116.491 0.0 + Stop-CM 2.997924 29.979 0.0 + P-Coupling 1169.190360 7015.142 0.0 + Calc-Ekin 2341.378644 63217.223 0.0 + Lincs 2352.551820 141153.109 0.0 + Lincs-Mat 15935.320896 63741.284 0.0 + Constraint-V 12977.900928 116801.108 0.0 + Constraint-Vir 1067.448864 25618.773 0.0 + Settle 2757.599096 1020311.666 0.1 + CMAP 22.059856 37501.755 0.0 + Urey-Bradley 7072.308880 1294232.525 0.2 +----------------------------------------------------------------------------- + Total 813593592.587 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 2012742.2 + av. #atoms communicated per step for LINCS: 2 x 129824.7 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 8.9%. + The balanceable part of the MD step is 82%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 7.3%. + Average PME mesh/force load: 1.031 + Part of the total run time spent waiting due to PP/PME imbalance: 2.0 % + +NOTE: 7.3 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 38 1.776 229.583 0.5 + DD comm. load 54 1 2 0.000 0.036 0.0 + Send X to PME 54 1 3892 2.124 274.647 0.6 + Neighbor search 54 1 39 4.475 578.600 1.2 + Comm. coord. 54 1 3853 5.460 705.993 1.5 + Force 54 1 3892 204.361 26422.893 54.8 + Wait + Comm. F 54 1 3892 13.860 1792.051 3.7 + PME mesh * 18 1 3892 243.575 10497.693 21.8 + PME wait for PP * 36.010 1551.992 3.2 + Wait + Recv. PME F 54 1 3892 25.142 3250.690 6.7 + NB X/F buffer ops. 54 1 11598 3.122 403.635 0.8 + Write traj. 54 1 2 0.083 10.740 0.0 + Update 54 1 3892 1.833 236.957 0.5 + Constraints 54 1 3892 12.550 1622.660 3.4 + Comm. energies 54 1 391 4.119 532.571 1.1 + Rest 0.688 88.953 0.2 +----------------------------------------------------------------------------- + Total 279.593 48200.012 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 7784 20.356 877.313 1.8 + PME spread 18 1 3892 57.777 2490.091 5.2 + PME gather 18 1 3892 38.773 1671.034 3.5 + PME 3D-FFT 18 1 7784 96.965 4179.032 8.7 + PME 3D-FFT Comm. 18 1 7784 24.879 1072.257 2.2 + PME solve Elec 18 1 3892 4.801 206.927 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 20130.622 279.593 7200.0 + (ns/day) (hour/ns) +Performance: 2.405 9.977 +Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err new file mode 100644 index 0000000000..0d2ff4336f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err @@ -0,0 +1,490 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 3415 0 --:--:-- --:--:-- --:--:-- 3415 + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:02 --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:04 --:--:-- 0 100 73.4M 100 73.4M 0 0 14.9M 0 0:00:04 0:00:04 --:--:-- 15.0M + :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021.3-MODIFIED +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223852 ON gcn30 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223852.0 ON gcn30 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..59e0b9d417 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log new file mode 100644 index 0000000000..c74015e6f5 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log @@ -0,0 +1,574 @@ + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Process ID: 155745 +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Precision: mixed +Memory model: 64 bit +MPI library: MPI +OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) +GPU support: disabled +SIMD instructions: AVX_512 +FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 +RDTSCP usage: enabled +TNG support: enabled +Hwloc support: disabled +Tracing support: disabled +C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 +C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG +C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 +C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG + + +Running on 1 node with total 72 cores, 72 logical cores +Hardware detected on host gcn24 (the node of MPI rank 0): + CPU info: + Vendor: Intel + Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz + Family: 6 Model: 106 Stepping: 6 + Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic + Number of AVX-512 FMA units: 2 + Hardware topology: Basic + Sockets, cores, and logical processors: + Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] + Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. +Lindahl +GROMACS: High performance molecular simulations through multi-level +parallelism from laptops to supercomputers +SoftwareX 1 (2015) pp. 19-25 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl +Tackling Exascale Software Challenges in Molecular Dynamics Simulations with +GROMACS +In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. +Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl +GROMACS 4.5: a high-throughput and highly parallel open source molecular +simulation toolkit +Bioinformatics 29 (2013) pp. 845-54 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl +GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable +molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 435-447 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. +Berendsen +GROMACS: Fast, Flexible and Free +J. Comp. Chem. 26 (2005) pp. 1701-1719 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +E. Lindahl and B. Hess and D. van der Spoel +GROMACS 3.0: A package for molecular simulation and trajectory analysis +J. Mol. Mod. 7 (2001) pp. 306-317 +-------- -------- --- Thank You --- -------- -------- + + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, D. van der Spoel and R. van Drunen +GROMACS: A message-passing parallel molecular dynamics implementation +Comp. Phys. Comm. 91 (1995) pp. 43-56 +-------- -------- --- Thank You --- -------- -------- + + +The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 + +Input Parameters: + integrator = md + tinit = 0 + dt = 0.002 + nsteps = 10000 + init-step = 0 + simulation-part = 1 + mts = false + comm-mode = Linear + nstcomm = 5000 + bd-fric = 0 + ld-seed = 3448832404 + emtol = 10 + emstep = 0.01 + niter = 20 + fcstep = 0 + nstcgsteep = 1000 + nbfgscorr = 10 + rtpi = 0.05 + nstxout = 5000 + nstvout = 0 + nstfout = 0 + nstlog = 5000 + nstcalcenergy = 100 + nstenergy = 5000 + nstxout-compressed = 0 + compressed-x-precision = 1000 + cutoff-scheme = Verlet + nstlist = 10 + pbc = xyz + periodic-molecules = false + verlet-buffer-tolerance = 0.005 + rlist = 1.2 + coulombtype = PME + coulomb-modifier = None + rcoulomb-switch = 0 + rcoulomb = 1.2 + epsilon-r = 1 + epsilon-rf = inf + vdw-type = Cut-off + vdw-modifier = Force-switch + rvdw-switch = 1 + rvdw = 1.2 + DispCorr = No + table-extension = 1 + fourierspacing = 0.12 + fourier-nx = 384 + fourier-ny = 384 + fourier-nz = 128 + pme-order = 4 + ewald-rtol = 1e-05 + ewald-rtol-lj = 0.001 + lj-pme-comb-rule = Geometric + ewald-geometry = 0 + epsilon-surface = 0 + tcoupl = Berendsen + nsttcouple = 10 + nh-chain-length = 0 + print-nose-hoover-chain-variables = false + pcoupl = Berendsen + pcoupltype = Semiisotropic + nstpcouple = 10 + tau-p = 5 + compressibility (3x3): + compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} + ref-p (3x3): + ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} + refcoord-scaling = No + posres-com (3): + posres-com[0]= 0.00000e+00 + posres-com[1]= 0.00000e+00 + posres-com[2]= 0.00000e+00 + posres-comB (3): + posres-comB[0]= 0.00000e+00 + posres-comB[1]= 0.00000e+00 + posres-comB[2]= 0.00000e+00 + QMMM = false +qm-opts: + ngQM = 0 + constraint-algorithm = Lincs + continuation = true + Shake-SOR = false + shake-tol = 0.0001 + lincs-order = 4 + lincs-iter = 1 + lincs-warnangle = 30 + nwall = 0 + wall-type = 9-3 + wall-r-linpot = -1 + wall-atomtype[0] = -1 + wall-atomtype[1] = -1 + wall-density[0] = 0 + wall-density[1] = 0 + wall-ewald-zfac = 3 + pull = false + awh = false + rotation = false + interactiveMD = false + disre = No + disre-weighting = Conservative + disre-mixed = false + dr-fc = 1000 + dr-tau = 0 + nstdisreout = 100 + orire-fc = 0 + orire-tau = 0 + nstorireout = 100 + free-energy = no + cos-acceleration = 0 + deform (3x3): + deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} + simulated-tempering = false + swapcoords = no + userint1 = 0 + userint2 = 0 + userint3 = 0 + userint4 = 0 + userreal1 = 0 + userreal2 = 0 + userreal3 = 0 + userreal4 = 0 + applied-forces: + electric-field: +grpopts: + nrdf: 6.37861e+06 + ref-t: 300 + tau-t: 1 +annealing: No +annealing-npoints: 0 + acc: 0 0 0 + nfreeze: N N N + energygrp-flags[ 0]: 0 + +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + + +Initializing Domain Decomposition on 72 ranks +Dynamic load balancing: auto +Minimum cell size due to atom displacement: 0.821 nm +Initial maximum distances in bonded interactions: + two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 + multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 +Minimum cell size due to bonded interactions: 0.555 nm +Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm +Estimated maximum distance required for P-LINCS: 0.222 nm +Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 +Guess for relative PME load: 0.19 +Will use 54 particle-particle and 18 PME only ranks +This is a guess, check the performance at the end of the log file +Using 18 separate PME ranks, as guessed by mdrun +Optimizing the DD grid for 54 cells with a minimum initial size of 1.026 nm +The maximum allowed number of cells is: X 42 Y 43 Z 14 +Domain decomposition grid 18 x 3 x 1, separate PME ranks 18 +PME domain decomposition: 18 x 1 x 1 +Interleaving PP and PME ranks +This rank does only particle-particle work. +Domain decomposition rank 0, coordinates 0 0 0 + +The initial number of communication pulses is: X 1 Y 1 +The initial domain decomposition cell size is: X 2.42 nm Y 15.00 nm + +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm +(the following are initial values, they could change due to box deformation) + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 2.422 nm + +When dynamic load balancing gets turned on, these settings will change to: +The maximum number of communication pulses is: X 1 Y 1 +The minimum size for domain decomposition cells is 1.322 nm +The requested allowed shrink of DD cells (option -dds) is: 0.80 +The allowed shrink of domain decomposition cells is: X 0.55 Y 0.09 +The maximum allowed distance for atoms involved in interactions is: + non-bonded interactions 1.322 nm + two-body bonded interactions (-rdd) 1.322 nm + multi-body bonded interactions (-rdd) 1.322 nm + atoms separated by up to 5 constraints (-rcon) 1.322 nm + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +System total charge: 0.001 +Will do PME sum in reciprocal space for electrostatic interactions. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen +A smooth particle mesh Ewald method +J. Chem. Phys. 103 (1995) pp. 8577-8592 +-------- -------- --- Thank You --- -------- -------- + +Using a Gaussian width (1/beta) of 0.384195 nm for Ewald +Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 +Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 + +Generated table with 1161 data points for 1-4 COUL. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ6. +Tabscale = 500 points/nm +Generated table with 1161 data points for 1-4 LJ12. +Tabscale = 500 points/nm + + +Using SIMD 4x8 nonbonded short-range kernels + +Using a dual 4x8 pair-list setup updated with dynamic pruning: + outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm + inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm +At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: + outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm + inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm + +Initializing Parallel LINear Constraint Solver + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +B. Hess +P-LINCS: A Parallel Linear Constraint Solver for molecular simulation +J. Chem. Theory Comput. 4 (2008) pp. 116-122 +-------- -------- --- Thank You --- -------- -------- + +The number of constraints is 573928 +There are constraints between atoms in different decomposition domains, +will communicate selected coordinates each lincs iteration + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +S. Miyamoto and P. A. Kollman +SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid +Water Models +J. Comp. Chem. 13 (1992) pp. 952-962 +-------- -------- --- Thank You --- -------- -------- + + +Linking all bonded interactions to atoms + + +Intra-simulation communication will occur every 10 steps. + +++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ +H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak +Molecular dynamics with coupling to an external bath +J. Chem. Phys. 81 (1984) pp. 3684-3690 +-------- -------- --- Thank You --- -------- -------- + +There are: 2997924 Atoms +Atom distribution over 54 domains: av 55517 stddev 429 min 54900 max 56528 +Center of mass motion removal mode is Linear +We have the following groups for center of mass motion removal: + 0: rest + +Started mdrun on rank 0 Thu Dec 2 18:08:23 2021 + + Step Time + 0 0.00000 + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39630e+05 2.30393e+06 1.04148e+06 2.71773e+04 -2.47970e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07429e+05 -3.34243e+06 2.45027e+06 -3.22758e+07 1.36471e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89367e+07 7.96076e+06 -2.09759e+07 -2.09759e+07 3.00210e+02 + Pressure (bar) Constr. rmsd + 8.47437e+00 9.79676e-06 + + +DD step 99 load imb.: force 10.9% pme mesh/force 1.007 + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + Step Time + 3821 7.64200 + +Writing checkpoint, step 3821 at Thu Dec 2 18:12:54 2021 + + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.38859e+05 2.30382e+06 1.03973e+06 2.67805e+04 -2.50300e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.06645e+05 -3.34373e+06 2.45747e+06 -3.22780e+07 1.36731e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89368e+07 7.95442e+06 -2.09824e+07 -2.09639e+07 2.99970e+02 + Pressure (bar) Constr. rmsd + -7.61239e+00 9.76430e-06 + + +Energy conservation over simulation part #1 of length 7.642 ns, time 0 to 7.642 ns + Conserved energy drift: 5.24e-04 kJ/mol/ps per atom + + + <====== ############### ==> + <==== A V E R A G E S ====> + <== ############### ======> + + Statistics over 3822 steps using 39 frames + + Energies (kJ/mol) + Bond U-B Proper Dih. Improper Dih. CMAP Dih. + 4.39075e+05 2.30380e+06 1.04031e+06 2.68526e+04 -2.46890e+04 + LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. + 3.07269e+05 -3.34082e+06 2.45699e+06 -3.22814e+07 1.36603e+05 + Potential Kinetic En. Total Energy Conserved En. Temperature + -2.89360e+07 7.95687e+06 -2.09792e+07 -2.09698e+07 3.00063e+02 + Pressure (bar) Constr. rmsd + 1.64324e+01 0.00000e+00 + + Box-X Box-Y Box-Z + 4.36018e+01 4.49954e+01 1.50131e+01 + + Total Virial (kJ/mol) + 2.58973e+06 3.11073e+03 -4.51661e+03 + 3.11362e+03 2.58742e+06 -5.60424e+02 + -4.50845e+03 -5.49745e+02 2.73600e+06 + + Pressure (bar) + 2.17903e+01 -4.33359e+00 4.42787e+00 + -4.33685e+00 2.41084e+01 1.46643e+00 + 4.41867e+00 1.45439e+00 3.39837e+00 + + + M E G A - F L O P S A C C O U N T I N G + + NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels + RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table + W3=SPC/TIP3p W4=TIP4p (single or pairs) + V&F=Potential and force V=Potential only F=Force only + + Computing: M-Number M-Flops % Flops +----------------------------------------------------------------------------- + Pair Search distance check 76774.445602 690970.010 0.1 + NxN Ewald Elec. + LJ [F] 6920734.031760 539817254.477 67.6 + NxN Ewald Elec. + LJ [V&F] 73196.447792 9442341.765 1.2 + NxN LJ [F] 2.125728 95.658 0.0 + NxN LJ [V&F] 0.021472 1.396 0.0 + NxN Ewald Elec. [F] 3358925.209136 204894437.757 25.6 + NxN Ewald Elec. [V&F] 35524.616848 2984067.815 0.4 + 1,4 nonbonded interactions 9690.971472 872187.432 0.1 + Calc Weights 34374.196584 1237471.077 0.2 + Spread Q Bspline 733316.193792 1466632.388 0.2 + Gather F Bspline 733316.193792 4399897.163 0.6 + 3D-FFT 3487131.923184 27897055.385 3.5 + Solve PME 563.576832 36068.917 0.0 + Reset In Box 113.921112 341.763 0.0 + CG-CoM 116.919036 350.757 0.0 + Bonds 1434.992832 84664.577 0.0 + Propers 10589.676552 2425035.930 0.3 + Impropers 108.009720 22466.022 0.0 + Virial 1152.135936 20738.447 0.0 + Stop-CM 2.997924 29.979 0.0 + P-Coupling 1148.204892 6889.229 0.0 + Calc-Ekin 2299.407708 62084.008 0.0 + Lincs 2310.152894 138609.174 0.0 + Lincs-Mat 15650.700312 62602.801 0.0 + Constraint-V 12743.417650 114690.759 0.0 + Constraint-Vir 1048.240022 25157.761 0.0 + Settle 2707.703954 1001850.463 0.1 + CMAP 21.663096 36827.263 0.0 + Urey-Bradley 6945.109080 1270954.962 0.2 +----------------------------------------------------------------------------- + Total 799011775.137 100.0 +----------------------------------------------------------------------------- + + + D O M A I N D E C O M P O S I T I O N S T A T I S T I C S + + av. #atoms communicated per step for force: 2 x 2012681.7 + av. #atoms communicated per step for LINCS: 2 x 129518.8 + + +Dynamic load balancing report: + DLB was off during the run due to low measured imbalance. + Average load imbalance: 10.6%. + The balanceable part of the MD step is 83%, load imbalance is computed from this. + Part of the total run time spent waiting due to load imbalance: 8.8%. + Average PME mesh/force load: 1.002 + Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % + +NOTE: 8.8 % of the available CPU time was lost due to load imbalance + in the domain decomposition. + You might want to use dynamic load balancing (option -dlb.) + You can also consider manually changing the decomposition (option -dd); + e.g. by using fewer domains along the box dimension in which there is + considerable inhomogeneity in the simulated system. + + R E A L C Y C L E A N D T I M E A C C O U N T I N G + +On 54 MPI ranks doing PP, and +on 18 MPI ranks doing PME + + Computing: Num Num Call Wall time Giga-Cycles + Ranks Threads Count (s) total sum % +----------------------------------------------------------------------------- + Domain decomp. 54 1 38 1.930 249.536 0.5 + DD comm. load 54 1 2 0.000 0.031 0.0 + Send X to PME 54 1 3822 2.181 281.963 0.6 + Neighbor search 54 1 39 4.466 577.421 1.2 + Comm. coord. 54 1 3783 4.617 596.934 1.3 + Force 54 1 3822 202.646 26200.327 56.1 + Wait + Comm. F 54 1 3822 12.218 1579.622 3.4 + PME mesh * 18 1 3822 235.151 10134.304 21.7 + PME wait for PP * 35.715 1539.217 3.3 + Wait + Recv. PME F 54 1 3822 21.116 2730.081 5.8 + NB X/F buffer ops. 54 1 11388 3.145 406.648 0.9 + Write traj. 54 1 2 0.095 12.326 0.0 + Update 54 1 3822 1.934 250.054 0.5 + Constraints 54 1 3822 11.804 1526.202 3.3 + Comm. energies 54 1 384 4.055 524.273 1.1 + Rest 0.666 86.127 0.2 +----------------------------------------------------------------------------- + Total 270.873 46695.393 100.0 +----------------------------------------------------------------------------- +(*) Note that with separate PME ranks, the walltime column actually sums to + twice the total reported, but the cycle count total and % are correct. +----------------------------------------------------------------------------- + Breakdown of PME mesh computation +----------------------------------------------------------------------------- + PME redist. X/F 18 1 7644 18.395 792.760 1.7 + PME spread 18 1 3822 56.338 2427.985 5.2 + PME gather 18 1 3822 37.711 1625.243 3.5 + PME 3D-FFT 18 1 7644 95.187 4102.302 8.8 + PME 3D-FFT Comm. 18 1 7644 22.693 977.999 2.1 + PME solve Elec 18 1 3822 4.802 206.962 0.4 +----------------------------------------------------------------------------- + + Core t (s) Wall t (s) (%) + Time: 19502.121 270.873 7199.7 + (ns/day) (hour/ns) +Performance: 2.438 9.843 +Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err new file mode 100644 index 0000000000..7b2c9779b2 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err @@ -0,0 +1,490 @@ + % Total % Received % Xferd Average Speed Time Time Time Current + Dload Upload Total Spent Left Speed + 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 830 0 --:--:-- --:--:-- --:--:-- 830 + 0 0 0 0 0 0 0 0 --:--:-- 0:00:02 --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:04 --:--:-- 0 0 73.4M 0 121k 0 0 24540 0 0:52:19 0:00:05 0:52:14 47114 100 73.4M 100 73.4M 0 0 13.7M 0 0:00:05 0:00:05 --:--:-- 25.1M + :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: + + GROMACS is written by: + Andrey Alekseenko Emile Apol Rossen Apostolov + Paul Bauer Herman J.C. Berendsen Par Bjelkmar + Christian Blau Viacheslav Bolnykh Kevin Boyd + Aldert van Buuren Rudi van Drunen Anton Feenstra + Gilles Gouaillardet Alan Gray Gerrit Groenhof + Anca Hamuraru Vincent Hindriksen M. Eric Irrgang + Aleksei Iupinov Christoph Junghans Joe Jordan + Dimitrios Karkoulis Peter Kasson Jiri Kraus + Carsten Kutzner Per Larsson Justin A. Lemkul + Viveca Lindahl Magnus Lundborg Erik Marklund + Pascal Merz Pieter Meulenhoff Teemu Murtola + Szilard Pall Sander Pronk Roland Schulz + Michael Shirts Alexey Shvetsov Alfons Sijbers + Peter Tieleman Jon Vincent Teemu Virolainen + Christian Wennberg Maarten Wolf Artem Zhmurov + and the project leaders: + Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel + +Copyright (c) 1991-2000, University of Groningen, The Netherlands. +Copyright (c) 2001-2019, The GROMACS development team at +Uppsala University, Stockholm University and +the Royal Institute of Technology, Sweden. +check out http://www.gromacs.org for more information. + +GROMACS is free software; you can redistribute it and/or modify it +under the terms of the GNU Lesser General Public License +as published by the Free Software Foundation; either version 2.1 +of the License, or (at your option) any later version. + +GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 +Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi +Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 +Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ +Command line: + gmx_mpi mdrun -nb cpu -s benchmark.tpr + +Reading file benchmark.tpr, VERSION 5.1.4 (single precision) +Note: file tpx version 103, software tpx version 122 +Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 + +Using 72 MPI processes + +Non-default thread affinity set, disabling internal thread affinity + +Using 1 OpenMP thread per MPI process + +starting mdrun 'Her1-Her1' +10000 steps, 20.0 ps. +srun: Job step aborted: Waiting up to 32 seconds for job step to finish. +slurmstepd: error: *** JOB 223853 ON gcn24 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** +slurmstepd: error: *** STEP 223853.0 ON gcn24 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the TERM signal, stopping within 100 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + + + +Received the second INT/TERM signal, stopping within 11 steps + diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out new file mode 100644 index 0000000000..e69de29bb2 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..e753997553 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=72 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..b4bf2930e8 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:30:05|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223926|perf=375.209|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..e1025ff23a --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:30:08|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223911|perf=377.255|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..d04d6014ae --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:26:48|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223877|perf=123.765|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..2d648b397c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:28:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223878|perf=128.094|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..5dd1dae70d --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:19:05|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223859|perf=6.171|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..e14bcad958 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:27:49|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223860|perf=6.934|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..caa9e724b0 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:24:36|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223863|perf=30.79|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..c6d5362ea2 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:25:11|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223864|perf=21.539|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..d4fe039987 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:27:29|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223867|perf=16.735|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..069c355d9c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:27:21|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223868|perf=17.412|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..627d1a2275 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223855|perf=2.531|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..422ee30d22 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:17:01|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223856|perf=2.737|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..ed57d2baa3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:15:37|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223910|perf=328.195|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..c3cff4f2a7 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:15:34|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223909|perf=345.851|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..6c25e93618 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:16:23|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223869|perf=116.585|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..8f744445ad --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:16:28|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223870|perf=115.867|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..e2bcd985ff --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223857|perf=4.953|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..90eb577f1f --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:16:31|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223858|perf=4.879|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..a6ae39c017 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:16:20|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223861|perf=14.545|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..aea7075bae --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:16:20|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223862|perf=15.082|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..2c36a9609e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:17:31|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223865|perf=9.104|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..1f588c2e76 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:17:10|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223866|perf=12.641|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log new file mode 100644 index 0000000000..d1078b9050 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log @@ -0,0 +1 @@ +2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223852|perf=2.405|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log new file mode 100644 index 0000000000..b5a2a6013b --- /dev/null +++ b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log @@ -0,0 +1 @@ +2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223853|perf=2.438|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/reframe.log b/tests/reframe/eessi-checks/applications/reframe.log new file mode 100644 index 0000000000..e2fcc3c090 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/reframe.log @@ -0,0 +1,7458 @@ +[2021-12-02T18:07:23] debug: reframe: Initializing runtime +[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:23] debug: reframe: Initializing system partition 'cpu' +[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:23] debug: reframe: Initializing system partition 'gpu' +[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system' +[2021-12-02T18:07:23] debug: reframe: Initializing system 'example_system' +[2021-12-02T18:07:23] debug: reframe: Initializing modules system 'lmod' +[2021-12-02T18:07:24] debug: reframe: detecting topology info for example_system:cpu +[2021-12-02T18:07:24] debug: reframe: > topology found in configuration file; skipping... +[2021-12-02T18:07:24] debug: reframe: > device auto-detection is not supported +[2021-12-02T18:07:24] debug: reframe: detecting topology info for example_system:gpu +[2021-12-02T18:07:24] debug: reframe: > topology found in configuration file; skipping... +[2021-12-02T18:07:24] debug: reframe: > devices found in configuration file; skipping... +[2021-12-02T18:07:24] debug: reframe: [ReFrame Environment] + RFM_CHECK_SEARCH_PATH= + RFM_CHECK_SEARCH_RECURSIVE= + RFM_CLEAN_STAGEDIR= + RFM_COLORIZE= + RFM_COMPACT_TEST_NAMES= + RFM_CONFIG_FILE= + RFM_GIT_TIMEOUT= + RFM_GRAYLOG_ADDRESS= + RFM_HTTPJSON_URL= + RFM_IGNORE_CHECK_CONFLICTS= + RFM_IGNORE_REQNODENOTAVAIL= + RFM_INSTALL_PREFIX=/home/casparl/EESSI/reframe + RFM_KEEP_STAGE_FILES= + RFM_MODULE_MAPPINGS= + RFM_MODULE_MAP_FILE= + RFM_NON_DEFAULT_CRAYPE= + RFM_OUTPUT_DIR= + RFM_PERFLOG_DIR= + RFM_PREFIX= + RFM_PURGE_ENVIRONMENT= + RFM_REMOTE_DETECT= + RFM_REMOTE_WORKDIR= + RFM_REPORT_FILE= + RFM_REPORT_JUNIT= + RFM_RESOLVE_MODULE_CONFLICTS= + RFM_SAVE_LOG_FILES= + RFM_STAGE_DIR= + RFM_SYSLOG_ADDRESS= + RFM_SYSTEM= + RFM_TIMESTAMP_DIRS= + RFM_TRAP_JOB_ERRORS= + RFM_UNLOAD_MODULES= + RFM_USER_MODULES= + RFM_USE_LOGIN_SHELL= + RFM_VERBOSE= +[2021-12-02T18:07:24] info: reframe: [ReFrame Setup] +[2021-12-02T18:07:24] info: reframe: version: 3.10.0-dev.2+8ecb01eb +[2021-12-02T18:07:24] info: reframe: command: '/home/casparl/.local/easybuild/Centos8/2021/software/ReFrame/3.9.2/bin/reframe -C ../../config/settings.py -c . -r -t singlenode' +[2021-12-02T18:07:24] info: reframe: launched by: casparl@int3.local.snellius.surf.nl +[2021-12-02T18:07:24] info: reframe: working directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' +[2021-12-02T18:07:24] info: reframe: settings file: '../../config/settings.py' +[2021-12-02T18:07:24] info: reframe: check search path: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' +[2021-12-02T18:07:24] info: reframe: stage directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage' +[2021-12-02T18:07:24] info: reframe: output directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output' +[2021-12-02T18:07:24] info: reframe: +[2021-12-02T18:07:24] debug: reframe: Looking for tests in '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' +[2021-12-02T18:07:24] debug: reframe: Validating '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/gromacs_check.py': OK +[2021-12-02T18:07:25] debug: reframe: > Loaded 144 test(s) +[2021-12-02T18:07:25] verbose: reframe: Loaded 144 test(s) +[2021-12-02T18:07:25] verbose: reframe: Generated 144 test case(s) +[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by name: 144 remaining +[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by tags: 48 remaining +[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by other attributes: 48 remaining +[2021-12-02T18:07:25] debug: reframe: Building and validating the full test DAG +[2021-12-02T18:07:25] debug: reframe: Full test DAG: +[2021-12-02T18:07:25] debug: reframe: ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] +[2021-12-02T18:07:25] debug: reframe: Pruned test DAG +[2021-12-02T18:07:25] debug: reframe: ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] + ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] +[2021-12-02T18:07:25] verbose: reframe: Final number of test cases: 48 +[2021-12-02T18:07:25] debug: reframe: Loading environment for current system +[2021-12-02T18:07:25] debug: reframe: (Un)using module paths from command line +[2021-12-02T18:07:25] debug: reframe: Loading user modules from command line +[2021-12-02T18:07:25] info: reframe: [==========] Running 48 check(s) +[2021-12-02T18:07:25] info: reframe: [==========] Started on Thu Dec 2 18:07:25 2021 +[2021-12-02T18:07:25] info: reframe: +[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 1/48) None +[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: +[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 2/48) None +[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: +[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 3/48) None +[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: +[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 4/48) None +[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) +[2021-12-02T18:07:25] info: reframe: +[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223852) +[2021-12-02T18:07:26] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:26] info: reframe: +[2021-12-02T18:07:26] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:26] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223853) +[2021-12-02T18:07:27] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:27] info: reframe: +[2021-12-02T18:07:27] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:27] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:27] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223855) +[2021-12-02T18:07:28] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:28] info: reframe: +[2021-12-02T18:07:28] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:28] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223856) +[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) +[2021-12-02T18:07:30] info: reframe: +[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 5/48) None +[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: +[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 6/48) None +[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: +[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 7/48) None +[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: +[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 8/48) None +[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) +[2021-12-02T18:07:30] info: reframe: +[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223857) +[2021-12-02T18:07:31] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:31] info: reframe: +[2021-12-02T18:07:31] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:31] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223858) +[2021-12-02T18:07:32] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:32] info: reframe: +[2021-12-02T18:07:32] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:32] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:32] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223859) +[2021-12-02T18:07:33] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:33] info: reframe: +[2021-12-02T18:07:33] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:33] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223860) +[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) +[2021-12-02T18:07:34] info: reframe: +[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:34] info: reframe: [  SKIP ] ( 9/48) None +[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: +[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:34] info: reframe: [  SKIP ] (10/48) None +[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: +[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:34] info: reframe: [  SKIP ] (11/48) None +[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: +[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:34] info: reframe: [  SKIP ] (12/48) None +[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) +[2021-12-02T18:07:34] info: reframe: +[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223861) +[2021-12-02T18:07:36] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:36] info: reframe: +[2021-12-02T18:07:36] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:36] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223862) +[2021-12-02T18:07:37] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:37] info: reframe: +[2021-12-02T18:07:37] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:37] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:37] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223863) +[2021-12-02T18:07:38] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:38] info: reframe: +[2021-12-02T18:07:38] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:38] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223864) +[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) +[2021-12-02T18:07:39] info: reframe: +[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:39] info: reframe: [  SKIP ] (13/48) None +[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: +[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:39] info: reframe: [  SKIP ] (14/48) None +[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: +[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:39] info: reframe: [  SKIP ] (15/48) None +[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: +[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:39] info: reframe: [  SKIP ] (16/48) None +[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) +[2021-12-02T18:07:39] info: reframe: +[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223865) +[2021-12-02T18:07:41] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:41] info: reframe: +[2021-12-02T18:07:41] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:41] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223866) +[2021-12-02T18:07:42] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:42] info: reframe: +[2021-12-02T18:07:42] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:42] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:42] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223867) +[2021-12-02T18:07:43] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:43] info: reframe: +[2021-12-02T18:07:43] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:43] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223868) +[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) +[2021-12-02T18:07:45] info: reframe: +[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:45] info: reframe: [  SKIP ] (17/48) None +[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: +[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:45] info: reframe: [  SKIP ] (18/48) None +[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: +[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:45] info: reframe: [  SKIP ] (19/48) None +[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: +[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:45] info: reframe: [  SKIP ] (20/48) None +[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) +[2021-12-02T18:07:45] info: reframe: +[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223869) +[2021-12-02T18:07:46] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:46] info: reframe: +[2021-12-02T18:07:46] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:46] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223870) +[2021-12-02T18:07:47] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:47] info: reframe: +[2021-12-02T18:07:47] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:47] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:47] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223877) +[2021-12-02T18:07:50] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:50] info: reframe: +[2021-12-02T18:07:50] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:50] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223878) +[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) +[2021-12-02T18:07:52] info: reframe: +[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:52] info: reframe: [  SKIP ] (21/48) None +[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: +[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:52] info: reframe: [  SKIP ] (22/48) None +[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: +[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:52] info: reframe: [  SKIP ] (23/48) None +[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: +[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None +[2021-12-02T18:07:52] info: reframe: [  SKIP ] (24/48) None +[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) +[2021-12-02T18:07:52] info: reframe: +[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:gpu' +[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin +[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] info: reframe: +[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin +[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] info: reframe: +[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] debug: reframe: Selecting subconfig for 'example_system:cpu' +[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin +[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] info: reframe: +[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin +[2021-12-02T18:07:54] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) +[2021-12-02T18:07:54] info: reframe: +[2021-12-02T18:07:54] info: reframe: [----------] waiting for spawned checks to finish +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:12:57] info: reframe: [  OK ] (25/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 329.962s total: 330.005s] +[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.012s compile: 0.010s run: 329.962s sanity: 0.017s performance: 0.018s total: 330.005s +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:12:57] info: reframe: [  OK ] (26/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 327.534s total: 327.572s] +[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 327.534s sanity: 0.010s performance: 0.012s total: 327.572s +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:12:57] info: reframe: [  OK ] (27/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.009s run: 332.448s total: 332.487s] +[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.010s compile: 0.009s run: 332.448s sanity: 0.009s performance: 0.011s total: 332.487s +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223909) +[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile +[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait +[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run +[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script +[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223910) +[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223911) +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:13:02] info: reframe: [  OK ] (28/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 335.570s total: 335.610s] +[2021-12-02T18:13:02] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 335.570s sanity: 0.010s performance: 0.012s total: 335.610s +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:15:45] info: reframe: [  OK ] (29/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 167.711s total: 472.457s] +[2021-12-02T18:15:45] verbose: reframe: ==> timings: setup: 0.011s compile: 0.010s run: 167.711s sanity: 0.008s performance: 0.013s total: 472.457s +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:15:46] info: reframe: [  OK ] (30/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 167.001s total: 473.433s] +[2021-12-02T18:15:46] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 167.001s sanity: 0.008s performance: 0.010s total: 473.433s +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:16:22] info: reframe: [  OK ] (31/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.011s run: 527.481s total: 527.521s] +[2021-12-02T18:16:22] verbose: reframe: ==> timings: setup: 0.009s compile: 0.011s run: 527.481s sanity: 0.009s performance: 0.015s total: 527.521s +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:16:23] info: reframe: [  OK ] (32/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.011s run: 526.841s total: 526.887s] +[2021-12-02T18:16:23] verbose: reframe: ==> timings: setup: 0.011s compile: 0.011s run: 526.841s sanity: 0.009s performance: 0.012s total: 526.887s +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:16:26] info: reframe: [  OK ] (33/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 521.334s total: 521.374s] +[2021-12-02T18:16:26] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 521.334s sanity: 0.009s performance: 0.012s total: 521.374s +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:16:30] info: reframe: [  OK ] (34/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 523.465s total: 523.504s] +[2021-12-02T18:16:30] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 523.465s sanity: 0.009s performance: 0.014s total: 523.504s +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:16:32] info: reframe: [  OK ] (35/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 540.682s total: 540.721s] +[2021-12-02T18:16:32] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 540.682s sanity: 0.010s performance: 0.011s total: 540.721s +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:17:03] info: reframe: [  OK ] (36/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.009s run: 574.436s total: 574.477s] +[2021-12-02T18:17:03] verbose: reframe: ==> timings: setup: 0.011s compile: 0.009s run: 574.436s sanity: 0.012s performance: 0.014s total: 574.477s +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run +[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223926) +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:17:12] info: reframe: [  OK ] (37/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.008s run: 571.024s total: 571.076s] +[2021-12-02T18:17:12] verbose: reframe: ==> timings: setup: 0.006s compile: 0.008s run: 571.024s sanity: 0.011s performance: 0.010s total: 571.076s +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance +[2021-12-02T18:17:34] info: reframe: [  OK ] (38/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.009s run: 594.524s total: 594.562s] +[2021-12-02T18:17:34] verbose: reframe: ==> timings: setup: 0.009s compile: 0.009s run: 594.524s sanity: 0.009s performance: 0.012s total: 594.562s +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:19:13] info: reframe: [  OK ] (39/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.011s run: 700.412s total: 700.454s] +[2021-12-02T18:19:13] verbose: reframe: ==> timings: setup: 0.010s compile: 0.011s run: 700.412s sanity: 0.022s performance: 0.013s total: 700.454s +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:24:43] info: reframe: [  OK ] (40/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.009s run: 1026.121s total: 1026.159s] +[2021-12-02T18:24:43] verbose: reframe: ==> timings: setup: 0.010s compile: 0.009s run: 1026.121s sanity: 0.008s performance: 0.013s total: 1026.159s +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:25:12] info: reframe: [  OK ] (41/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.012s run: 1053.725s total: 1053.769s] +[2021-12-02T18:25:12] verbose: reframe: ==> timings: setup: 0.011s compile: 0.012s run: 1053.725s sanity: 0.010s performance: 0.012s total: 1053.769s +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:26:51] info: reframe: [  OK ] (42/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.022s run: 1143.273s total: 1143.332s] +[2021-12-02T18:26:51] verbose: reframe: ==> timings: setup: 0.011s compile: 0.022s run: 1143.273s sanity: 0.011s performance: 0.011s total: 1143.332s +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:27:23] info: reframe: [  OK ] (43/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1179.972s total: 1180.012s] +[2021-12-02T18:27:23] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 1179.972s sanity: 0.011s performance: 0.013s total: 1180.012s +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:27:30] info: reframe: [  OK ] (44/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 1187.670s total: 1187.714s] +[2021-12-02T18:27:30] verbose: reframe: ==> timings: setup: 0.012s compile: 0.010s run: 1187.670s sanity: 0.011s performance: 0.013s total: 1187.714s +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:27:50] info: reframe: [  OK ] (45/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1216.412s total: 1216.452s] +[2021-12-02T18:27:50] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 1216.412s sanity: 0.012s performance: 0.015s total: 1216.452s +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:29:00] info: reframe: [  OK ] (46/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1270.223s total: 1270.265s] +[2021-12-02T18:29:00] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 1270.223s sanity: 0.009s performance: 0.013s total: 1270.265s +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:29:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:30:09] info: reframe: [  OK ] (47/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 786.365s total: 1336.270s] +[2021-12-02T18:30:09] verbose: reframe: ==> timings: setup: 0.011s compile: 0.010s run: 786.365s sanity: 0.007s performance: 0.013s total: 1336.270s +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance +[2021-12-02T18:30:10] info: reframe: [  OK ] (48/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.012s run: 1029.826s total: 1336.236s] +[2021-12-02T18:30:10] verbose: reframe: ==> timings: setup: 0.017s compile: 0.012s run: 1029.826s sanity: 0.010s performance: 0.013s total: 1336.236s +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory +[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory +[2021-12-02T18:30:10] info: reframe: [----------] all spawned checks have finished + +[2021-12-02T18:30:10] info: reframe: [  PASSED  ] Ran 24/48 test case(s) from 48 check(s) (0 failure(s), 24 skipped) +[2021-12-02T18:30:10] info: reframe: [==========] Finished on Thu Dec 2 18:30:10 2021 +[2021-12-02T18:30:10] info: reframe: Run report saved in '/home/casparl/.reframe/reports/run-report.json' +[2021-12-02T18:30:10] info: reframe: Log file(s) saved in '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/reframe.log' diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..74a01487f6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=1280 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..54261ad0a3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=1280 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..d1743c1bca --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=512 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..b1162d0f51 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=512 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..097a0b713b --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=1280 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..4479735894 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=1280 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..710ca6ee13 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=512 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p thin +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..cdf1cc7257 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=512 +#SBATCH --ntasks-per-node=128 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p thin +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..01e854eba6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=720 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..b679789818 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=720 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..f57ad69f18 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=288 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..ec3a114e1c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=288 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..d086be4d4c --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=720 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..c4e6a5087d --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=720 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh new file mode 100755 index 0000000000..71e463274e --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" +#SBATCH --ntasks=288 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021.3-foss-2021a +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..d83fb307e6 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,11 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=288 +#SBATCH --ntasks-per-node=72 +#SBATCH --cpus-per-task=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p gpu --gpus-per-node 4 --exclusive +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr +srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh new file mode 100755 index 0000000000..305e1f85e3 --- /dev/null +++ b/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh @@ -0,0 +1,9 @@ +#!/bin/bash +#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" +#SBATCH --ntasks=1 +#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +#SBATCH -p cpu +module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 +curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr +srun gmx_mpi mdrun -nb gpu -s benchmark.tpr From f4f7c9384698c545e70104e9b17735e0f100d352 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 8 Dec 2021 18:11:30 +0100 Subject: [PATCH 04/14] Removed unneeded files --- .../md.log | 645 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 86 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 634 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 86 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 642 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 86 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 623 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 14 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 597 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 642 -- ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 586 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 826 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 606 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 607 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 86 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 588 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 579 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 590 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 538 -- ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 573 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 826 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 641 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 85 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 14 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 625 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 85 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 15 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 628 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 76 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 619 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 76 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 611 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 490 -- ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 599 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 490 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 598 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 76 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 579 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 75 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 601 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 81 - ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 580 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 81 - ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - .../md.log | 583 -- ...tin____GROMACS_2021_3_foss_2021a___job.err | 490 -- ...tin____GROMACS_2021_3_foss_2021a___job.out | 0 ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - .../md.log | 574 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.err | 490 -- ...ACS_2021_foss_2021a_PLUMED_2_7_2___job.out | 0 ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - ...builtin____GROMACS_2021_3_foss_2021a__.log | 1 - ...GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log | 1 - .../eessi-checks/applications/reframe.log | 7458 ----------------- ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...ltin____GROMACS_2021_3_foss_2021a___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 11 - ...MACS_2021_foss_2021a_PLUMED_2_7_2___job.sh | 9 - 138 files changed, 28605 deletions(-) delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err delete mode 100644 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out delete mode 100755 tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log delete mode 100644 tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log delete mode 100644 tests/reframe/eessi-checks/applications/reframe.log delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh delete mode 100755 tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index 7420e451f0..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,645 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 30033 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn425 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 2812901079 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 52 - fourier-ny = 48 - fourier-nz = 52 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 39534 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.538 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 - multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 -Minimum cell size due to bonded interactions: 0.525 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 0.673 nm -The maximum allowed number of cells is: X 8 Y 8 Z 8 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Y 3 Z 1 -The initial domain decomposition cell size is: X 1.50 nm Y 0.69 nm Z 2.00 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.690 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 3 Y 3 Z 2 -The minimum size for domain decomposition cells is 0.552 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.37 Y 0.80 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.552 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1160 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm - inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 315 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 19605 Atoms -Atom distribution over 96 domains: av 204 stddev 15 min 171 max 230 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:29:32 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29282e+02 8.25218e+03 3.68286e+04 -3.02401e+05 8.98586e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53138e+05 4.91821e+04 -2.03956e+05 -2.03956e+05 2.99249e+02 - Pressure (bar) Constr. rmsd - -6.41084e+01 2.86484e-06 - - -DD step 79 load imb.: force 14.6% pme mesh/force 0.709 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.2 %. - -DD step 9999 vol min/aver 0.604 load imb.: force 10.0% pme mesh/force 0.625 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.48752e+02 1.49426e+03 1.09482e+03 8.89104e+01 -2.69832e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.53213e+02 8.04816e+03 3.80382e+04 -3.04207e+05 8.78460e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53832e+05 4.97343e+04 -2.04098e+05 -2.03881e+05 3.02608e+02 - Pressure (bar) Constr. rmsd - -1.66526e+01 2.93853e-06 - - -DD load balancing is limited by minimum cell size in dimension Y -DD step 19999 vol min/aver 0.632! load imb.: force 9.9% pme mesh/force 0.623 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 6.26208e+02 1.53273e+03 1.07311e+03 7.95435e+01 -2.60687e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.54888e+02 8.12133e+03 3.77033e+04 -3.03299e+05 9.37824e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53030e+05 4.89548e+04 -2.04076e+05 -2.03786e+05 2.97865e+02 - Pressure (bar) Constr. rmsd - -7.02175e+01 2.59193e-06 - - -step 27200 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 96 domains: av 204 stddev 15 min 174 max 245 - -DD step 29999 load imb.: force 15.3% pme mesh/force 0.662 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.88251e+02 1.60633e+03 1.12574e+03 8.35592e+01 -2.95080e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.73845e+02 8.05683e+03 3.73711e+04 -3.03142e+05 8.60583e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53271e+05 4.91169e+04 -2.04154e+05 -2.03720e+05 2.98852e+02 - Pressure (bar) Constr. rmsd - -1.07331e+02 2.96370e-06 - - -DD step 39999 load imb.: force 14.1% pme mesh/force 0.639 - -step 40000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.8 %. - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.39034e+02 1.66786e+03 1.08010e+03 7.71814e+01 -3.11844e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.67028e+02 8.10009e+03 3.75481e+04 -3.03316e+05 8.83466e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53265e+05 4.91869e+04 -2.04078e+05 -2.03648e+05 2.99278e+02 - Pressure (bar) Constr. rmsd - -1.04794e+02 2.29732e-06 - - -DD load balancing is limited by minimum cell size in dimension Y -DD step 49999 vol min/aver 0.602! load imb.: force 10.6% pme mesh/force 0.613 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:29:55 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.38019e+02 1.56014e+03 1.09076e+03 9.26591e+01 -3.15849e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.59703e+02 8.25711e+03 3.68004e+04 -3.02767e+05 9.06062e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53378e+05 4.92778e+04 -2.04100e+05 -2.03577e+05 2.99831e+02 - Pressure (bar) Constr. rmsd - -3.35377e+02 3.65480e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 1.93e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.52566e+02 1.55455e+03 1.07193e+03 8.80868e+01 -2.90867e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.69326e+02 8.12237e+03 3.78856e+04 -3.03798e+05 9.10396e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53434e+05 4.93101e+04 -2.04124e+05 -2.03763e+05 3.00027e+02 - Pressure (bar) Constr. rmsd - 1.73332e-01 0.00000e+00 - - Box-X Box-Y Box-Z - 6.01156e+00 5.51881e+00 6.01156e+00 - - Total Virial (kJ/mol) - 1.64596e+04 7.85711e+01 4.26280e+01 - 7.84796e+01 1.64672e+04 -4.28456e+01 - 4.26348e+01 -4.27739e+01 1.63801e+04 - - Pressure (bar) - -2.77113e+00 -1.43002e+01 -9.22347e+00 - -1.42850e+01 -5.57269e+00 6.72162e+00 - -9.22459e+00 6.70969e+00 8.86381e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 7740.094652 69660.852 0.1 - NxN Ewald Elec. + LJ [F] 499879.999328 38990639.948 55.7 - NxN Ewald Elec. + LJ [V&F] 5059.092464 652622.928 0.9 - NxN LJ [F] 6.600384 297.017 0.0 - NxN LJ [V&F] 0.070976 4.613 0.0 - NxN Ewald Elec. [F] 447580.224224 27302393.678 39.0 - NxN Ewald Elec. [V&F] 4530.136656 380531.479 0.5 - 1,4 nonbonded interactions 85.651713 7708.654 0.0 - Calc Weights 2940.808815 105869.117 0.2 - Spread Q Bspline 62737.254720 125474.509 0.2 - Gather F Bspline 62737.254720 376423.528 0.5 - 3D-FFT 220467.009252 1763736.074 2.5 - Solve PME 998.419968 63898.878 0.1 - Reset In Box 12.233520 36.701 0.0 - CG-CoM 12.272730 36.818 0.0 - Bonds 16.850337 994.170 0.0 - Propers 74.351487 17026.491 0.0 - Impropers 5.100102 1060.821 0.0 - Virial 119.648925 2153.681 0.0 - Stop-CM 0.411705 4.117 0.0 - P-Coupling 98.044605 588.268 0.0 - Calc-Ekin 196.089210 5294.409 0.0 - Lincs 15.750315 945.019 0.0 - Lincs-Mat 83.401668 333.607 0.0 - Constraint-V 979.669593 8817.026 0.0 - Constraint-Vir 96.409278 2313.823 0.0 - Settle 316.056321 116940.839 0.2 - CMAP 2.200044 3740.075 0.0 - Urey-Bradley 59.151183 10824.666 0.0 ------------------------------------------------------------------------------ - Total 70010371.805 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 158716.2 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 9.8%. - The balanceable part of the MD step is 80%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.8%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.619 - Part of the total run time spent waiting due to PP/PME imbalance: 8.2 % - -NOTE: 7.8 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 8.2 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 625 0.231 57.615 0.8 - DD comm. load 96 1 467 0.002 0.514 0.0 - DD comm. bounds 96 1 463 0.012 3.090 0.0 - Send X to PME 96 1 50001 0.087 21.686 0.3 - Neighbor search 96 1 626 0.421 104.764 1.4 - Comm. coord. 96 1 49375 2.409 600.127 7.8 - Force 96 1 50001 15.211 3789.424 49.5 - Wait + Comm. F 96 1 50001 3.006 748.863 9.8 - PME mesh * 32 1 50001 11.332 941.048 12.3 - PME wait for PP * 11.397 946.434 12.4 - Wait + Recv. PME F 96 1 50001 0.452 112.482 1.5 - NB X/F buffer ops. 96 1 148751 0.457 113.901 1.5 - Write traj. 96 1 3 0.001 0.337 0.0 - Update 96 1 50001 0.069 17.077 0.2 - Constraints 96 1 50001 0.200 49.915 0.7 - Comm. energies 96 1 5001 0.449 111.891 1.5 - Rest 0.021 5.153 0.1 ------------------------------------------------------------------------------ - Total 23.028 7649.119 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 100002 2.987 248.029 3.2 - PME spread 32 1 50001 2.037 169.117 2.2 - PME gather 32 1 50001 1.554 129.085 1.7 - PME 3D-FFT 32 1 100002 2.257 187.386 2.4 - PME 3D-FFT Comm. 32 1 200004 2.180 181.005 2.4 - PME solve Elec 32 1 50001 0.290 24.046 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 2947.413 23.028 12799.5 - (ns/day) (hour/ns) -Performance: 375.209 0.064 -Finished mdrun on rank 0 Thu Dec 2 18:29:55 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index 6e1bdd3181..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,86 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 531 0 --:--:-- --:--:-- --:--:-- 531 - 100 673k 100 673k 0 0 1284k 0 --:--:-- --:--:-- --:--:-- 1284k - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Great Red Owns Many ACres of Sand' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 9.8%. - The balanceable part of the MD step is 80%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.8%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.619 - Part of the total run time spent waiting due to PP/PME imbalance: 8.2 % - -NOTE: 7.8 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 8.2 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 2947.413 23.028 12799.5 - (ns/day) (hour/ns) -Performance: 375.209 0.064 - -GROMACS reminds you: "The time for theory is over" (J. Hajdu) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index ae1a1255fa..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +++ /dev/null @@ -1,14 +0,0 @@ - -JOB STATISTICS -============== -Job ID: 223926 -Cluster: snellius -User/Group: casparl/casparl -State: COMPLETED (exit code 0) -Nodes: 1 -Cores per node: 128 -CPU Utilized: 00:55:35 -CPU Efficiency: 32.170f 02:52:48 core-walltime -Job Wall-clock time: 00:01:21 -Memory Utilized: 9.67 GB (estimated maximum) -Memory Efficiency: 4.130f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 10e0663c4f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index b3bc8983d0..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,634 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 251689 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn419 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 2812901079 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 52 - fourier-ny = 48 - fourier-nz = 52 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 39534 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.538 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 - multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 -Minimum cell size due to bonded interactions: 0.525 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 0.673 nm -The maximum allowed number of cells is: X 8 Y 8 Z 8 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Y 3 Z 1 -The initial domain decomposition cell size is: X 1.50 nm Y 0.69 nm Z 2.00 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.690 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 3 Y 3 Z 2 -The minimum size for domain decomposition cells is 0.552 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.37 Y 0.80 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.552 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1160 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm - inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 315 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 19605 Atoms -Atom distribution over 96 domains: av 204 stddev 15 min 171 max 230 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:29:36 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29282e+02 8.25218e+03 3.68286e+04 -3.02401e+05 8.98586e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53138e+05 4.91821e+04 -2.03956e+05 -2.03956e+05 2.99249e+02 - Pressure (bar) Constr. rmsd - -6.41102e+01 2.86484e-06 - - -DD step 79 load imb.: force 13.3% pme mesh/force 0.741 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %. - -DD step 9999 vol min/aver 0.704 load imb.: force 8.8% pme mesh/force 0.623 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.14559e+02 1.55670e+03 1.04625e+03 9.02408e+01 -3.01171e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.76154e+02 8.15731e+03 3.74987e+04 -3.03310e+05 9.13229e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53358e+05 4.93842e+04 -2.03974e+05 -2.03864e+05 3.00478e+02 - Pressure (bar) Constr. rmsd - -1.22708e+02 2.34924e-06 - - -DD load balancing is limited by minimum cell size in dimension Y -DD step 19999 vol min/aver 0.645! load imb.: force 8.4% pme mesh/force 0.612 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.66953e+02 1.62225e+03 1.10618e+03 7.73290e+01 -3.02115e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.71698e+02 8.10205e+03 3.74255e+04 -3.03905e+05 8.80399e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53954e+05 4.97779e+04 -2.04177e+05 -2.03800e+05 3.02874e+02 - Pressure (bar) Constr. rmsd - -1.76314e+02 2.95407e-06 - - -DD load balancing is limited by minimum cell size in dimension Y -DD step 29999 vol min/aver 0.628! load imb.: force 8.5% pme mesh/force 0.618 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.47850e+02 1.54339e+03 1.08005e+03 8.78822e+01 -2.77283e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.88145e+02 8.06682e+03 3.71704e+04 -3.03395e+05 8.68987e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53819e+05 4.96702e+04 -2.04149e+05 -2.03726e+05 3.02219e+02 - Pressure (bar) Constr. rmsd - -3.53613e+02 2.47628e-06 - - -DD step 39999 vol min/aver 0.623 load imb.: force 8.6% pme mesh/force 0.663 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.22560e+02 1.57431e+03 1.07188e+03 6.68225e+01 -2.82822e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.79081e+02 8.09034e+03 3.80051e+04 -3.04080e+05 9.43204e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53610e+05 4.93383e+04 -2.04272e+05 -2.03656e+05 3.00199e+02 - Pressure (bar) Constr. rmsd - 9.90808e+01 2.93876e-06 - - -step 46400 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 96 domains: av 204 stddev 15 min 172 max 228 - -DD step 49999 load imb.: force 14.3% pme mesh/force 0.679 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:29:59 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.53295e+02 1.62992e+03 1.09230e+03 1.06550e+02 -2.78270e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.96952e+02 8.05305e+03 3.81382e+04 -3.04062e+05 9.22821e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53347e+05 4.92446e+04 -2.04103e+05 -2.03579e+05 2.99629e+02 - Pressure (bar) Constr. rmsd - 1.05418e+02 3.30408e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 1.92e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.54255e+02 1.57350e+03 1.06922e+03 8.95561e+01 -2.88646e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.67875e+02 8.13543e+03 3.78384e+04 -3.03755e+05 9.08856e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53407e+05 4.93106e+04 -2.04096e+05 -2.03762e+05 3.00030e+02 - Pressure (bar) Constr. rmsd - -2.32230e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 6.01072e+00 5.51804e+00 6.01072e+00 - - Total Virial (kJ/mol) - 1.64257e+04 3.95186e+01 -5.18518e+01 - 3.95924e+01 1.64389e+04 -2.73471e+00 - -5.18075e+01 -2.72363e+00 1.64878e+04 - - Pressure (bar) - -1.94198e-01 -6.43907e+00 7.67991e+00 - -6.45134e+00 -1.32211e+00 1.52676e-01 - 7.67254e+00 1.50828e-01 -5.45060e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 7735.496530 69619.469 0.1 - NxN Ewald Elec. + LJ [F] 499474.244208 38958991.048 55.7 - NxN Ewald Elec. + LJ [V&F] 5055.568272 652168.307 0.9 - NxN LJ [F] 6.984864 314.319 0.0 - NxN LJ [V&F] 0.070496 4.582 0.0 - NxN Ewald Elec. [F] 447501.030096 27297562.836 39.0 - NxN Ewald Elec. [V&F] 4529.323088 380463.139 0.5 - 1,4 nonbonded interactions 85.651713 7708.654 0.0 - Calc Weights 2940.808815 105869.117 0.2 - Spread Q Bspline 62737.254720 125474.509 0.2 - Gather F Bspline 62737.254720 376423.528 0.5 - 3D-FFT 220467.009252 1763736.074 2.5 - Solve PME 998.419968 63898.878 0.1 - Reset In Box 12.233520 36.701 0.0 - CG-CoM 12.272730 36.818 0.0 - Bonds 16.850337 994.170 0.0 - Propers 74.351487 17026.491 0.0 - Impropers 5.100102 1060.821 0.0 - Virial 119.648925 2153.681 0.0 - Stop-CM 0.411705 4.117 0.0 - P-Coupling 98.044605 588.268 0.0 - Calc-Ekin 196.089210 5294.409 0.0 - Lincs 15.750315 945.019 0.0 - Lincs-Mat 83.401668 333.607 0.0 - Constraint-V 979.669593 8817.026 0.0 - Constraint-Vir 96.409278 2313.823 0.0 - Settle 316.056321 116940.839 0.2 - CMAP 2.200044 3740.075 0.0 - Urey-Bradley 59.151183 10824.666 0.0 ------------------------------------------------------------------------------ - Total 69973344.991 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 159610.1 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 9.9%. - The balanceable part of the MD step is 80%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.9%. - Average PME mesh/force load: 0.657 - Part of the total run time spent waiting due to PP/PME imbalance: 7.4 % - -NOTE: 7.9 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You might want to use dynamic load balancing (option -dlb.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 7.4 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 625 0.251 62.654 0.8 - DD comm. load 96 1 581 0.003 0.648 0.0 - DD comm. bounds 96 1 577 0.016 3.881 0.1 - Send X to PME 96 1 50001 0.086 21.346 0.3 - Neighbor search 96 1 626 0.424 105.511 1.4 - Comm. coord. 96 1 49375 2.243 558.867 7.3 - Force 96 1 50001 15.204 3787.810 49.8 - Wait + Comm. F 96 1 50001 2.887 719.313 9.5 - PME mesh * 32 1 50001 12.060 1001.486 13.2 - PME wait for PP * 10.541 875.375 11.5 - Wait + Recv. PME F 96 1 50001 0.583 145.356 1.9 - NB X/F buffer ops. 96 1 148751 0.458 114.095 1.5 - Write traj. 96 1 3 0.001 0.295 0.0 - Update 96 1 50001 0.070 17.382 0.2 - Constraints 96 1 50001 0.199 49.587 0.7 - Comm. energies 96 1 5001 0.458 114.208 1.5 - Rest 0.019 4.784 0.1 ------------------------------------------------------------------------------ - Total 22.903 7607.649 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 100002 3.201 265.827 3.5 - PME spread 32 1 50001 2.058 170.913 2.2 - PME gather 32 1 50001 1.631 135.402 1.8 - PME 3D-FFT 32 1 100002 2.276 189.026 2.5 - PME 3D-FFT Comm. 32 1 200004 2.575 213.813 2.8 - PME solve Elec 32 1 50001 0.290 24.058 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 2931.437 22.903 12799.5 - (ns/day) (hour/ns) -Performance: 377.255 0.064 -Finished mdrun on rank 0 Thu Dec 2 18:29:59 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index 01c2e4b167..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,86 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 2948 0 --:--:-- --:--:-- --:--:-- 2948 - 100 673k 100 673k 0 0 4399k 0 --:--:-- --:--:-- --:--:-- 4399k - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Great Red Owns Many ACres of Sand' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 9.9%. - The balanceable part of the MD step is 80%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.9%. - Average PME mesh/force load: 0.657 - Part of the total run time spent waiting due to PP/PME imbalance: 7.4 % - -NOTE: 7.9 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You might want to use dynamic load balancing (option -dlb.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 7.4 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 2931.437 22.903 12799.5 - (ns/day) (hour/ns) -Performance: 377.255 0.064 - -GROMACS reminds you: "We'll celebrate a woman for anything, as long as it's not her talent." (Colleen McCullough) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 6e409129bd..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index d760bb3fe7..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,642 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 293492 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn156 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 1215558636 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 80 - fourier-ny = 80 - fourier-nz = 72 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 141492 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.555 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 - multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 -Minimum cell size due to bonded interactions: 0.542 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 0.694 nm -The maximum allowed number of cells is: X 12 Y 13 Z 11 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 2 Z 1 -The initial domain decomposition cell size is: X 2.24 nm Y 1.18 nm Z 2.66 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.182 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 0.862 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.38 Y 0.73 Z 0.32 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 0.862 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 1773 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 69866 Atoms -Atom distribution over 96 domains: av 727 stddev 38 min 684 max 772 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:25:29 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63927e+03 4.80006e+04 1.36280e+05 -1.11428e+06 3.10538e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.08770e+05 1.76429e+05 -7.32341e+05 -7.32354e+05 2.99940e+02 - Pressure (bar) Constr. rmsd - 9.52853e+02 2.95160e-06 - - -DD step 79 load imb.: force 10.4% pme mesh/force 0.071 - -step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.5 %. - -DD step 9999 vol min/aver 0.679 load imb.: force 5.4% pme mesh/force 0.594 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.80168e+03 8.43395e+03 5.01882e+03 4.83560e+02 -1.28877e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.61029e+03 4.82010e+04 1.31247e+05 -1.10191e+06 3.26691e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01134e+05 1.76909e+05 -7.24224e+05 -7.32086e+05 3.00756e+02 - Pressure (bar) Constr. rmsd - 6.14628e+01 3.08196e-06 - - -step 19200 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 96 domains: av 727 stddev 40 min 687 max 804 - -DD step 19999 load imb.: force 13.8% pme mesh/force 0.636 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.80421e+03 8.30285e+03 5.17129e+03 4.48509e+02 -1.36572e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.64337e+03 4.79994e+04 1.30983e+05 -1.10074e+06 3.41170e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00340e+05 1.76611e+05 -7.23729e+05 -7.31798e+05 3.00249e+02 - Pressure (bar) Constr. rmsd - 1.13780e+02 3.18285e-06 - - -DD step 29999 load imb.: force 13.7% pme mesh/force 0.679 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.85047e+03 8.27063e+03 4.98072e+03 4.72658e+02 -1.31147e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63334e+03 4.78393e+04 1.31734e+05 -1.09979e+06 3.27708e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -8.99046e+05 1.75531e+05 -7.23514e+05 -7.31525e+05 2.98414e+02 - Pressure (bar) Constr. rmsd - 9.06161e+01 3.11711e-06 - - -step 32000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.0 %. - -DD step 39999 vol min/aver 0.651 load imb.: force 32.2% pme mesh/force 0.944 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.85374e+03 8.13441e+03 5.12191e+03 4.91638e+02 -1.34119e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.66693e+03 4.79337e+04 1.31728e+05 -1.10117e+06 3.25088e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00326e+05 1.76336e+05 -7.23990e+05 -7.31243e+05 2.99781e+02 - Pressure (bar) Constr. rmsd - 9.42615e+01 2.66059e-06 - - -DD step 49999 vol min/aver 0.660 load imb.: force 5.1% pme mesh/force 0.576 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:26:39 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.90484e+03 8.17047e+03 4.93171e+03 4.94128e+02 -1.36190e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.65758e+03 4.81582e+04 1.31306e+05 -1.10101e+06 3.37210e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00378e+05 1.76642e+05 -7.23736e+05 -7.30940e+05 3.00302e+02 - Pressure (bar) Constr. rmsd - 7.97402e+01 2.92454e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 2.02e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.81326e+03 8.22538e+03 5.05667e+03 5.01788e+02 -1.35005e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.64299e+03 4.80703e+04 1.31031e+05 -1.10119e+06 3.29777e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00899e+05 1.76438e+05 -7.24461e+05 -7.31667e+05 2.99955e+02 - Pressure (bar) Constr. rmsd - 5.54942e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 9.09533e+00 9.59508e+00 8.09585e+00 - - Total Virial (kJ/mol) - 5.74929e+04 -3.42870e+00 3.61070e+01 - -3.58010e+00 5.77306e+04 -1.38338e+01 - 3.59612e+01 -1.38364e+01 5.77408e+04 - - Pressure (bar) - 6.54857e+01 1.38023e+00 -2.64279e+00 - 1.38737e+00 5.04452e+01 9.05839e-01 - -2.63594e+00 9.06007e-01 5.05518e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 26445.952320 238013.571 0.1 - NxN Ewald Elec. + LJ [F] 1733167.250576 135187045.545 55.9 - NxN Ewald Elec. + LJ [V&F] 17541.482992 2262851.306 0.9 - NxN LJ [F] 11.187520 503.438 0.0 - NxN LJ [V&F] 0.104640 6.802 0.0 - NxN Ewald Elec. [F] 1519702.985616 92701882.123 38.4 - NxN Ewald Elec. [V&F] 15382.163568 1292101.740 0.5 - 1,4 nonbonded interactions 467.059341 42035.341 0.0 - Calc Weights 10480.109598 377283.946 0.2 - Spread Q Bspline 223575.671424 447151.343 0.2 - Gather F Bspline 223575.671424 1341454.029 0.6 - 3D-FFT 866956.338780 6935650.710 2.9 - Solve PME 2560.051200 163843.277 0.1 - Reset In Box 43.596384 130.789 0.0 - CG-CoM 43.736116 131.208 0.0 - Bonds 89.701794 5292.406 0.0 - Propers 390.407808 89403.388 0.0 - Impropers 28.150563 5855.317 0.0 - Virial 371.004186 6678.075 0.0 - Stop-CM 1.467186 14.672 0.0 - P-Coupling 349.399866 2096.399 0.0 - Calc-Ekin 698.799732 18867.593 0.0 - Lincs 88.651773 5319.106 0.0 - Lincs-Mat 487.809756 1951.239 0.0 - Constraint-V 3493.869876 31444.829 0.0 - Constraint-Vir 340.583103 8173.994 0.0 - Settle 1105.522110 409043.181 0.2 - CMAP 11.200224 19040.381 0.0 - Urey-Bradley 323.606472 59219.984 0.0 ------------------------------------------------------------------------------ - Total 241652485.731 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 285568.3 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 6.5%. - The balanceable part of the MD step is 84%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 5.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.591 - Part of the total run time spent waiting due to PP/PME imbalance: 9.2 % - -NOTE: 5.4 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 9.2 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 625 0.482 120.175 0.5 - DD comm. load 96 1 372 0.004 0.941 0.0 - DD comm. bounds 96 1 366 0.031 7.817 0.0 - Send X to PME 96 1 50001 2.268 564.978 2.4 - Neighbor search 96 1 626 1.197 298.221 1.3 - Comm. coord. 96 1 49375 4.580 1141.039 4.9 - Force 96 1 50001 50.206 12507.962 53.9 - Wait + Comm. F 96 1 50001 6.977 1738.085 7.5 - PME mesh * 32 1 50001 34.734 2884.498 12.4 - PME wait for PP * 34.296 2848.121 12.3 - Wait + Recv. PME F 96 1 50001 0.816 203.386 0.9 - NB X/F buffer ops. 96 1 148751 0.864 215.221 0.9 - Write traj. 96 1 3 0.003 0.666 0.0 - Update 96 1 50001 0.351 87.364 0.4 - Constraints 96 1 50001 0.555 138.214 0.6 - Comm. energies 96 1 5001 1.525 379.937 1.6 ------------------------------------------------------------------------------ - Total 69.811 23189.591 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 100002 9.719 807.107 3.5 - PME spread 32 1 50001 6.136 509.588 2.2 - PME gather 32 1 50001 4.691 389.530 1.7 - PME 3D-FFT 32 1 100002 7.410 615.376 2.7 - PME 3D-FFT Comm. 32 1 200004 5.926 492.156 2.1 - PME solve Elec 32 1 50001 0.810 67.246 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 8935.693 69.811 12799.9 - (ns/day) (hour/ns) -Performance: 123.765 0.194 -Finished mdrun on rank 0 Thu Dec 2 18:26:39 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index f004c0a872..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,86 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 322 0 --:--:-- --:--:-- --:--:-- 321 - 100 2496k 100 2496k 0 0 2827k 0 --:--:-- --:--:-- --:--:-- 2827k - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Protein' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 6.5%. - The balanceable part of the MD step is 84%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 5.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.591 - Part of the total run time spent waiting due to PP/PME imbalance: 9.2 % - -NOTE: 5.4 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 9.2 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 8935.693 69.811 12799.9 - (ns/day) (hour/ns) -Performance: 123.765 0.194 - -GROMACS reminds you: "Energy is a very subtle concept. It is very, very difficult to get right." (Richard Feynman) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 35f675f77f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index f43213f870..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,623 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 375306 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn322 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 1215558636 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 80 - fourier-ny = 80 - fourier-nz = 72 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 141492 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.555 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 - multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 -Minimum cell size due to bonded interactions: 0.542 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 0.694 nm -The maximum allowed number of cells is: X 12 Y 13 Z 11 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 2 Z 1 -The initial domain decomposition cell size is: X 2.24 nm Y 1.18 nm Z 2.66 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.182 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 0.862 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.38 Y 0.73 Z 0.32 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 0.862 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 1773 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 69866 Atoms -Atom distribution over 96 domains: av 727 stddev 38 min 684 max 772 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:27:35 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63927e+03 4.80006e+04 1.36280e+05 -1.11428e+06 3.10538e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.08770e+05 1.76429e+05 -7.32341e+05 -7.32354e+05 2.99940e+02 - Pressure (bar) Constr. rmsd - 9.52853e+02 2.95160e-06 - - -DD step 79 load imb.: force 12.2% pme mesh/force 0.067 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.0 %. - -DD step 9999 vol min/aver 0.654 load imb.: force 4.9% pme mesh/force 0.587 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.84911e+03 8.40999e+03 5.03306e+03 5.07552e+02 -1.38636e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.62868e+03 4.79842e+04 1.30119e+05 -1.10136e+06 3.14383e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.02068e+05 1.77601e+05 -7.24467e+05 -7.32099e+05 3.01932e+02 - Pressure (bar) Constr. rmsd - -1.16532e+02 3.04365e-06 - - -DD step 19999 vol min/aver 0.641 load imb.: force 5.3% pme mesh/force 0.586 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.81086e+03 8.04965e+03 4.96257e+03 4.72285e+02 -1.38060e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.66046e+03 4.81824e+04 1.30398e+05 -1.09957e+06 3.23470e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00177e+05 1.76434e+05 -7.23743e+05 -7.31816e+05 2.99948e+02 - Pressure (bar) Constr. rmsd - 3.34714e+01 3.01230e-06 - - -DD step 29999 vol min/aver 0.638 load imb.: force 5.3% pme mesh/force 0.601 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.82449e+03 8.18456e+03 5.02371e+03 5.01707e+02 -1.28206e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.59743e+03 4.79323e+04 1.31247e+05 -1.10189e+06 3.36697e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01497e+05 1.77812e+05 -7.23685e+05 -7.31553e+05 3.02292e+02 - Pressure (bar) Constr. rmsd - -3.00837e+01 3.10237e-06 - - -DD step 39999 vol min/aver 0.626 load imb.: force 5.5% pme mesh/force 0.583 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.84483e+03 8.30201e+03 5.08157e+03 4.94173e+02 -1.26602e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63020e+03 4.78863e+04 1.32048e+05 -1.10178e+06 3.29788e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00458e+05 1.76703e+05 -7.23755e+05 -7.31238e+05 3.00406e+02 - Pressure (bar) Constr. rmsd - 5.28716e+01 3.04800e-06 - - -DD step 49999 vol min/aver 0.649 load imb.: force 5.2% pme mesh/force 0.583 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:28:43 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.81443e+03 8.19764e+03 5.03645e+03 4.67583e+02 -1.30915e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.71977e+03 4.80965e+04 1.31760e+05 -1.10226e+06 3.35298e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01128e+05 1.77356e+05 -7.23771e+05 -7.30973e+05 3.01516e+02 - Pressure (bar) Constr. rmsd - 2.81500e+01 3.01155e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 1.98e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.83051e+03 8.24628e+03 5.04114e+03 5.00538e+02 -1.33061e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.64746e+03 4.80163e+04 1.30947e+05 -1.10112e+06 3.29638e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00929e+05 1.76477e+05 -7.24452e+05 -7.31670e+05 3.00020e+02 - Pressure (bar) Constr. rmsd - 5.28576e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 9.09478e+00 9.59450e+00 8.09536e+00 - - Total Virial (kJ/mol) - 5.77400e+04 -7.97602e+01 6.82278e+01 - -7.95770e+01 5.78795e+04 -4.11838e+00 - 6.81858e+01 -4.28813e+00 5.75517e+04 - - Pressure (bar) - 5.35202e+01 5.41087e+00 -3.26083e+00 - 5.40229e+00 4.46385e+01 -1.91130e-03 - -3.25888e+00 6.05152e-03 6.04139e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 26489.521062 238405.690 0.1 - NxN Ewald Elec. + LJ [F] 1733059.521600 135178642.685 55.9 - NxN Ewald Elec. + LJ [V&F] 17541.310256 2262829.023 0.9 - NxN LJ [F] 59.980480 2699.122 0.0 - NxN LJ [V&F] 0.595680 38.719 0.0 - NxN Ewald Elec. [F] 1519278.583360 92675993.585 38.4 - NxN Ewald Elec. [V&F] 15377.474416 1291707.851 0.5 - 1,4 nonbonded interactions 467.059341 42035.341 0.0 - Calc Weights 10480.109598 377283.946 0.2 - Spread Q Bspline 223575.671424 447151.343 0.2 - Gather F Bspline 223575.671424 1341454.029 0.6 - 3D-FFT 866956.338780 6935650.710 2.9 - Solve PME 2560.051200 163843.277 0.1 - Reset In Box 43.666250 130.999 0.0 - CG-CoM 43.736116 131.208 0.0 - Bonds 89.701794 5292.406 0.0 - Propers 390.407808 89403.388 0.0 - Impropers 28.150563 5855.317 0.0 - Virial 371.004186 6678.075 0.0 - Stop-CM 1.467186 14.672 0.0 - P-Coupling 349.399866 2096.399 0.0 - Calc-Ekin 698.799732 18867.593 0.0 - Lincs 88.651773 5319.106 0.0 - Lincs-Mat 487.809756 1951.239 0.0 - Constraint-V 3493.869876 31444.829 0.0 - Constraint-Vir 340.583103 8173.994 0.0 - Settle 1105.522110 409043.181 0.2 - CMAP 11.200224 19040.381 0.0 - Urey-Bradley 323.606472 59219.984 0.0 ------------------------------------------------------------------------------ - Total 241620398.091 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 288406.8 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.7%. - The balanceable part of the MD step is 85%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.9%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.594 - Part of the total run time spent waiting due to PP/PME imbalance: 9.1 % - -NOTE: 9.1 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 625 0.498 124.117 0.6 - DD comm. load 96 1 624 0.006 1.402 0.0 - DD comm. bounds 96 1 623 0.049 12.189 0.1 - Send X to PME 96 1 50001 2.012 501.306 2.2 - Neighbor search 96 1 626 1.248 311.031 1.4 - Comm. coord. 96 1 49375 3.544 882.859 3.9 - Force 96 1 50001 51.299 12780.282 57.0 - Wait + Comm. F 96 1 50001 4.908 1222.712 5.5 - PME mesh * 32 1 50001 33.484 2780.685 12.4 - PME wait for PP * 33.160 2753.719 12.3 - Wait + Recv. PME F 96 1 50001 1.000 249.038 1.1 - NB X/F buffer ops. 96 1 148751 0.909 226.376 1.0 - Write traj. 96 1 3 0.003 0.677 0.0 - Update 96 1 50001 0.383 95.495 0.4 - Constraints 96 1 50001 0.574 143.105 0.6 - Comm. energies 96 1 5001 1.086 270.577 1.2 ------------------------------------------------------------------------------ - Total 67.452 22405.913 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 100002 7.635 634.071 2.8 - PME spread 32 1 50001 6.397 531.243 2.4 - PME gather 32 1 50001 4.701 390.390 1.7 - PME 3D-FFT 32 1 100002 7.627 633.419 2.8 - PME 3D-FFT Comm. 32 1 200004 6.212 515.870 2.3 - PME solve Elec 32 1 50001 0.868 72.068 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 8633.706 67.452 12799.8 - (ns/day) (hour/ns) -Performance: 128.094 0.187 -Finished mdrun on rank 0 Thu Dec 2 18:28:43 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index be93b9cf40..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 100 189 0 0 3258 0 --:--:-- --:--:-- --:--:-- 3258 - 100 2496k 100 2496k 0 0 25.6M 0 --:--:-- --:--:-- --:--:-- 25.6M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Protein' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.7%. - The balanceable part of the MD step is 85%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.9%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.594 - Part of the total run time spent waiting due to PP/PME imbalance: 9.1 % - -NOTE: 9.1 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 8633.706 67.452 12799.8 - (ns/day) (hour/ns) -Performance: 128.094 0.187 - -GROMACS reminds you: "During my undergraduate work I concluded that electrostatics is unlikely to be important [for enzymes]" (Arieh Warshel, Nobel lecture 2013) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index b3c830ebbe..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +++ /dev/null @@ -1,14 +0,0 @@ - -JOB STATISTICS -============== -Job ID: 223878 -Cluster: snellius -User/Group: casparl/casparl -State: COMPLETED (exit code 0) -Nodes: 1 -Cores per node: 128 -CPU Utilized: 02:31:03 -CPU Efficiency: 54.890f 04:35:12 core-walltime -Job Wall-clock time: 00:02:09 -Memory Utilized: 10.36 GB (estimated maximum) -Memory Efficiency: 4.420f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 26b20de280..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index d1bb27d444..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,597 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 394504 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn331 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1271384452 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 160 - fourier-ny = 280 - fourier-nz = 208 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 1 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 2.9207e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.808 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 - multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 -Minimum cell size due to bonded interactions: 0.548 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.010 nm -The maximum allowed number of cells is: X 18 Y 31 Z 23 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 4.55 nm Y 4.00 nm Z 8.02 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 4.000 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.331 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.29 Y 0.33 Z 0.17 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.331 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1165 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm - inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm - inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 165440 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 1403180 Atoms -Atom distribution over 96 domains: av 14616 stddev 219 min 14124 max 14991 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:44 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36790e+05 6.73803e+05 3.13008e+05 1.00469e+04 -1.64137e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.50522e+04 -6.85144e+05 1.84027e+06 -1.81467e+07 6.45472e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57147e+07 3.64375e+06 -1.20709e+07 -1.20710e+07 3.00094e+02 - Pressure (bar) Constr. rmsd - -1.17466e+01 6.01420e-06 - - -DD step 99 load imb.: force 14.4% pme mesh/force 1.016 - -DD step 4999 load imb.: force 15.4% pme mesh/force 0.777 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36566e+05 6.74825e+05 3.13158e+05 1.01018e+04 -1.64063e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.39004e+04 -6.84715e+05 1.84502e+06 -1.81505e+07 6.45102e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57136e+07 3.64258e+06 -1.20710e+07 -1.20659e+07 2.99997e+02 - Pressure (bar) Constr. rmsd - -3.19707e+01 6.04752e-06 - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 9331 18.66200 - -Writing checkpoint, step 9331 at Thu Dec 2 18:19:05 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36471e+05 6.73029e+05 3.12398e+05 1.01284e+04 -1.67253e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46759e+04 -6.83798e+05 1.83843e+06 -1.81442e+07 6.47938e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57148e+07 3.64316e+06 -1.20716e+07 -1.20613e+07 3.00045e+02 - Pressure (bar) Constr. rmsd - -1.03308e+01 6.05750e-06 - - -Energy conservation over simulation part #1 of length 18.662 ns, time 0 to 18.662 ns - Conserved energy drift: 3.69e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 9332 steps using 94 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36484e+05 6.73782e+05 3.12633e+05 1.01127e+04 -1.65712e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46187e+04 -6.84323e+05 1.84203e+06 -1.81477e+07 6.46251e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57143e+07 3.64316e+06 -1.20712e+07 -1.20662e+07 3.00045e+02 - Pressure (bar) Constr. rmsd - -6.93555e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 1.82000e+01 3.20000e+01 2.40816e+01 - - Total Virial (kJ/mol) - 1.21397e+06 -2.74813e+02 1.45535e+03 - -2.71788e+02 1.21139e+06 7.11864e+02 - 1.45101e+03 7.07387e+02 1.22658e+06 - - Pressure (bar) - -1.75264e+01 4.59908e-01 -3.99026e+00 - 4.52742e-01 -8.67363e+00 -1.11088e+00 - -3.97999e+00 -1.10028e+00 5.39333e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 75618.101128 680562.910 0.1 - NxN Ewald Elec. + LJ [F] 7230422.180928 563972930.112 62.2 - NxN Ewald Elec. + LJ [V&F] 74363.119168 9592842.373 1.1 - NxN LJ [F] 8.962272 403.302 0.0 - NxN LJ [V&F] 0.090528 5.884 0.0 - NxN Ewald Elec. [F] 4634961.353760 282732642.579 31.2 - NxN Ewald Elec. [V&F] 47669.393376 4004229.044 0.4 - 1,4 nonbonded interactions 6907.509072 621675.816 0.1 - Calc Weights 39283.427280 1414203.382 0.2 - Spread Q Bspline 838046.448640 1676092.897 0.2 - Gather F Bspline 838046.448640 5028278.692 0.6 - 3D-FFT 4026502.713808 32212021.710 3.6 - Solve PME 3344.588800 214053.683 0.0 - Reset In Box 130.495740 391.487 0.0 - CG-CoM 131.898920 395.697 0.0 - Bonds 1046.546472 61746.242 0.0 - Propers 7423.811304 1700052.789 0.2 - Impropers 104.201112 21673.831 0.0 - Virial 1316.012500 23688.225 0.0 - Stop-CM 2.806360 28.064 0.0 - P-Coupling 1310.570120 7863.421 0.0 - Calc-Ekin 2622.543420 70808.672 0.0 - Lincs 1654.747540 99284.852 0.0 - Lincs-Mat 11057.449536 44229.798 0.0 - Constraint-V 14299.682468 128697.142 0.0 - Constraint-Vir 1266.933265 30406.398 0.0 - Settle 3663.395796 1355456.445 0.1 - CMAP 26.446888 44959.710 0.0 - Urey-Bradley 4938.289096 903706.905 0.1 ------------------------------------------------------------------------------ - Total 906643332.063 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 1341546.1 - av. #atoms communicated per step for LINCS: 2 x 72571.1 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 17.6%. - The balanceable part of the MD step is 63%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 11.1%. - Average PME mesh/force load: 0.936 - Part of the total run time spent waiting due to PP/PME imbalance: 1.2 % - -NOTE: 11.1 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 93 1.281 319.070 0.4 - DD comm. load 96 1 3 0.002 0.489 0.0 - Send X to PME 96 1 9332 1.305 325.150 0.4 - Neighbor search 96 1 94 2.889 719.756 0.8 - Comm. coord. 96 1 9238 4.466 1112.656 1.3 - Force 96 1 9332 198.673 49496.008 57.0 - Wait + Comm. F 96 1 9332 21.339 5316.190 6.1 - PME mesh * 32 1 9332 186.517 15489.192 17.8 - PME wait for PP * 74.787 6210.658 7.2 - Wait + Recv. PME F 96 1 9332 4.362 1086.663 1.3 - NB X/F buffer ops. 96 1 27808 1.571 391.469 0.5 - Write traj. 96 1 3 0.019 4.636 0.0 - Update 96 1 9332 0.749 186.671 0.2 - Constraints 96 1 9332 22.498 5605.118 6.5 - Comm. energies 96 1 935 1.694 422.150 0.5 - Rest 0.458 114.210 0.1 ------------------------------------------------------------------------------ - Total 261.307 86800.313 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 18664 24.907 2068.357 2.4 - PME spread 32 1 9332 42.208 3505.164 4.0 - PME gather 32 1 9332 21.226 1762.684 2.0 - PME 3D-FFT 32 1 18664 38.491 3196.432 3.7 - PME 3D-FFT Comm. 32 1 37328 56.539 4695.237 5.4 - PME solve Elec 32 1 9332 3.089 256.508 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 33447.161 261.307 12800.0 - (ns/day) (hour/ns) -Performance: 6.171 3.889 -Finished mdrun on rank 0 Thu Dec 2 18:19:05 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index fd160b08f3..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,642 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 917 0 --:--:-- --:--:-- --:--:-- 917 - 0 36.9M 0 34423 0 0 91794 0 0:07:02 --:--:-- 0:07:02 91794 100 36.9M 100 36.9M 0 0 79.6M 0 --:--:-- --:--:-- --:--:-- 419M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223859 ON tcn331 CANCELLED AT 2021-12-02T18:19:05 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223859.0 ON tcn331 CANCELLED AT 2021-12-02T18:19:05 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 08c1c9c50e..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index 185ae0d3fa..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,586 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 249613 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn419 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1271384452 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 160 - fourier-ny = 280 - fourier-nz = 208 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 1 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 2.9207e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.808 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 - multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 -Minimum cell size due to bonded interactions: 0.548 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.010 nm -The maximum allowed number of cells is: X 18 Y 31 Z 23 -Domain decomposition grid 4 x 8 x 3, separate PME ranks 32 -PME domain decomposition: 4 x 8 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 4.55 nm Y 4.00 nm Z 8.02 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 4.000 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.331 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.29 Y 0.33 Z 0.17 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.331 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1165 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm - inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm - inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 165440 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 1403180 Atoms -Atom distribution over 96 domains: av 14616 stddev 219 min 14124 max 14991 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:23:42 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36790e+05 6.73803e+05 3.13008e+05 1.00469e+04 -1.64137e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.50522e+04 -6.85144e+05 1.84027e+06 -1.81467e+07 6.45472e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57147e+07 3.64375e+06 -1.20709e+07 -1.20710e+07 3.00094e+02 - Pressure (bar) Constr. rmsd - -1.17474e+01 6.01430e-06 - - -DD step 99 load imb.: force 16.3% pme mesh/force 0.794 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 13.1 %. - -DD step 4999 vol min/aver 0.854 load imb.: force 1.2% pme mesh/force 0.870 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.35834e+05 6.72995e+05 3.12311e+05 1.00369e+04 -1.62266e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46356e+04 -6.84886e+05 1.84908e+06 -1.81546e+07 6.48600e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57160e+07 3.64406e+06 -1.20719e+07 -1.20656e+07 3.00120e+02 - Pressure (bar) Constr. rmsd - 1.42799e+01 6.05064e-06 - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 9941 19.88200 - -Writing checkpoint, step 9941 at Thu Dec 2 18:27:49 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36153e+05 6.74064e+05 3.13762e+05 1.02668e+04 -1.66127e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.45323e+04 -6.84552e+05 1.84212e+06 -1.81523e+07 6.43628e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57182e+07 3.64742e+06 -1.20708e+07 -1.20606e+07 3.00396e+02 - Pressure (bar) Constr. rmsd - -1.31996e+01 6.06399e-06 - - -Energy conservation over simulation part #1 of length 19.882 ns, time 0 to 19.882 ns - Conserved energy drift: 3.71e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 9942 steps using 100 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36187e+05 6.73537e+05 3.12750e+05 1.01412e+04 -1.65416e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46424e+04 -6.84342e+05 1.84292e+06 -1.81487e+07 6.46323e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57148e+07 3.64287e+06 -1.20719e+07 -1.20657e+07 3.00021e+02 - Pressure (bar) Constr. rmsd - -2.61446e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 1.82000e+01 3.20000e+01 2.40812e+01 - - Total Virial (kJ/mol) - 1.21064e+06 -1.15758e+03 3.25572e+02 - -1.16524e+03 1.20809e+06 1.81742e+03 - 3.20501e+02 1.81470e+03 1.22745e+06 - - Pressure (bar) - -8.78075e+00 1.67702e+00 -1.84257e+00 - 1.69516e+00 -1.73337e+00 -3.29490e+00 - -1.83056e+00 -3.28844e+00 2.67073e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 81694.001568 735246.014 0.1 - NxN Ewald Elec. + LJ [F] 7728307.916016 602808017.449 62.2 - NxN Ewald Elec. + LJ [V&F] 79317.399632 10231944.553 1.1 - NxN LJ [F] 3.494304 157.244 0.0 - NxN LJ [V&F] 0.035296 2.294 0.0 - NxN Ewald Elec. [F] 4948277.896432 301844951.682 31.2 - NxN Ewald Elec. [V&F] 50785.136336 4265951.452 0.4 - 1,4 nonbonded interactions 7359.028632 662312.577 0.1 - Calc Weights 41851.246680 1506644.880 0.2 - Spread Q Bspline 892826.595840 1785653.192 0.2 - Gather F Bspline 892826.595840 5356959.575 0.6 - 3D-FFT 4289701.026648 34317608.213 3.5 - Solve PME 3563.212800 228045.619 0.0 - Reset In Box 138.914820 416.744 0.0 - CG-CoM 140.318000 420.954 0.0 - Bonds 1114.955532 65782.376 0.0 - Propers 7909.079724 1811179.257 0.2 - Impropers 111.012372 23090.573 0.0 - Virial 1401.870000 25233.660 0.0 - Stop-CM 2.806360 28.064 0.0 - P-Coupling 1396.164100 8376.985 0.0 - Calc-Ekin 2793.731380 75430.747 0.0 - Lincs 1764.916128 105894.968 0.0 - Lincs-Mat 11800.401024 47201.604 0.0 - Constraint-V 15238.903500 137150.131 0.0 - Constraint-Vir 1349.837316 32396.096 0.0 - Settle 3903.023748 1444118.787 0.1 - CMAP 28.175628 47898.568 0.0 - Urey-Bradley 5261.087676 962779.045 0.1 ------------------------------------------------------------------------------ - Total 968530893.303 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 1447145.7 - av. #atoms communicated per step for LINCS: 2 x 74952.7 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 2.7%. - The balanceable part of the MD step is 89%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 2.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.868 - Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 99 1.371 341.555 0.4 - DD comm. load 96 1 98 0.004 1.079 0.0 - DD comm. bounds 96 1 97 0.028 6.989 0.0 - Send X to PME 96 1 9942 2.357 587.233 0.7 - Neighbor search 96 1 100 3.126 778.806 0.9 - Comm. coord. 96 1 9842 3.958 986.001 1.2 - Force 96 1 9942 211.545 52703.176 64.0 - Wait + Comm. F 96 1 9942 7.258 1808.094 2.2 - PME mesh * 32 1 9942 192.142 15956.385 19.4 - PME wait for PP * 55.601 4617.342 5.6 - Wait + Recv. PME F 96 1 9942 2.731 680.333 0.8 - NB X/F buffer ops. 96 1 29626 2.055 511.911 0.6 - Write traj. 96 1 3 0.025 6.306 0.0 - Update 96 1 9942 1.335 332.670 0.4 - Constraints 96 1 9942 10.501 2616.200 3.2 - Comm. energies 96 1 996 0.937 233.393 0.3 - Rest 0.521 129.781 0.2 ------------------------------------------------------------------------------ - Total 247.752 82298.037 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 19884 20.395 1693.669 2.1 - PME spread 32 1 9942 44.772 3718.085 4.5 - PME gather 32 1 9942 22.867 1899.017 2.3 - PME 3D-FFT 32 1 19884 40.818 3389.688 4.1 - PME 3D-FFT Comm. 32 1 39768 59.928 4976.717 6.0 - PME solve Elec 32 1 9942 3.292 273.366 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 31712.066 247.752 12799.9 - (ns/day) (hour/ns) -Performance: 6.934 3.461 -Finished mdrun on rank 0 Thu Dec 2 18:27:49 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index a9e80b41b2..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,826 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 827 0 --:--:-- --:--:-- --:--:-- 827 - 100 36.9M 100 36.9M 0 0 72.3M 0 --:--:-- --:--:-- --:--:-- 72.3M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223860 ON tcn419 CANCELLED AT 2021-12-02T18:27:49 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223860.0 ON tcn419 CANCELLED AT 2021-12-02T18:27:49 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index c999e187aa..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index 614067c225..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,606 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 297336 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn356 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1993 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 5000 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 1000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 0.9 - coulombtype = PME - coulomb-modifier = Potential-shift - rcoulomb-switch = 0 - rcoulomb = 0.9 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Potential-shift - rvdw-switch = 0 - rvdw = 0.9 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 1e-05 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.683 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 - multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 -Minimum cell size due to bonded interactions: 0.546 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.27 -Will use 84 particle-particle and 44 PME only ranks -This is a guess, check the performance at the end of the log file -Using 44 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 84 cells with a minimum initial size of 0.854 nm -The maximum allowed number of cells is: X 24 Y 18 Z 19 -Domain decomposition grid 4 x 3 x 7, separate PME ranks 44 -PME domain decomposition: 4 x 11 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 5.32 nm Y 5.36 nm Z 2.39 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 1.010 nm - atoms separated by up to 5 constraints (-rcon) 2.385 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.010 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.19 Y 0.19 Z 0.42 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 1.010 nm - atoms separated by up to 5 constraints (-rcon) 1.010 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.288146 nm for Ewald -Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 -Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 - -Generated table with 1005 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm - inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm - inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm - -Using Lorentz-Berthelot Lennard-Jones combination rule - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 84 domains: av 5540 stddev 2357 min 177 max 7443 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:23:32 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08796e+06 6.67196e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50866e+06 1.23979e+06 -3.26886e+06 -3.26888e+06 2.99959e+02 - Pressure (bar) Constr. rmsd - 1.10122e+02 1.47483e-04 - - -DD step 79 load imb.: force 48.9% pme mesh/force 0.739 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.6 %. -step 3040: timed with pme grid 192 144 144, coulomb cutoff 0.900: 705.7 M-cycles -step 3040: the domain decompostion limits the PME load balancing to a coulomb cut-off of 0.900 - optimal pme grid 192 144 144, coulomb cutoff 0.900 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.78728e+04 3.88770e+05 1.74084e+05 5.44568e+03 -6.63388e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.26452e+04 -4.24638e+05 2.41171e+05 -5.07943e+06 6.70947e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50362e+06 1.23369e+06 -3.26993e+06 -3.33428e+06 2.98484e+02 - Pressure (bar) Constr. rmsd - -1.00095e+02 1.46178e-04 - - -DD step 9999 vol min/aver 0.496 load imb.: force 12.5% pme mesh/force 0.914 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:24:27 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.78294e+04 3.90028e+05 1.73756e+05 5.19211e+03 -6.38404e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28882e+04 -4.24596e+05 2.41094e+05 -5.08204e+06 6.69205e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50531e+06 1.23464e+06 -3.27067e+06 -3.39472e+06 2.98713e+02 - Pressure (bar) Constr. rmsd - -2.58119e+01 1.46184e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.35e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.79417e+04 3.88840e+05 1.73888e+05 5.39766e+03 -6.40156e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28368e+04 -4.24582e+05 2.42182e+05 -5.08217e+06 6.70532e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50501e+06 1.23364e+06 -3.27137e+06 -3.33426e+06 2.98471e+02 - Pressure (bar) Constr. rmsd - -3.69467e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.12558e+01 1.60643e+01 1.66786e+01 - - Total Virial (kJ/mol) - 4.15316e+05 4.91672e+02 1.24211e+02 - 4.91641e+02 4.14968e+05 -9.87797e+02 - 1.24231e+02 -9.87685e+02 4.22356e+05 - - Pressure (bar) - -6.19689e+01 -2.81748e+00 -4.05870e+00 - -2.81730e+00 -6.12189e+01 4.12829e+00 - -4.05881e+00 4.12764e+00 1.23477e+01 - - - P P - P M E L O A D B A L A N C I N G - - NOTE: The PP/PME load balancing was limited by the domain decompostion, - you might not have reached a good load balance. - Try different mdrun -dd settings or lower the -dds value. - - PP/PME load balancing changed the cut-off and PME settings: - particle-particle PME - rcoulomb rlist grid spacing 1/beta - initial 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm - final 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm - cost-ratio 1.00 1.00 - (note that these numbers concern only part of the total PP and PME load) - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 21807.844830 196270.603 0.1 - NxN Ewald Elec. + LJ [F] 2231260.435984 147263188.775 84.9 - NxN Ewald Elec. + LJ [V&F] 22761.229856 2435451.595 1.4 - NxN LJ [F] 25.505472 841.681 0.0 - NxN LJ [V&F] 0.271168 11.660 0.0 - NxN Ewald Elec. [F] 59715.200464 3642627.228 2.1 - NxN Ewald Elec. [V&F] 608.779616 51137.488 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.2 - Calc Weights 13963.366197 502681.183 0.3 - Spread Q Bspline 297885.145536 595770.291 0.3 - Gather F Bspline 297885.145536 1787310.873 1.0 - 3D-FFT 1745964.959038 13967719.672 8.1 - Solve PME 3041.584128 194661.384 0.1 - Reset In Box 58.174875 174.525 0.0 - CG-CoM 58.640274 175.921 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.6 - Impropers 58.315831 12129.693 0.0 - Virial 469.648179 8453.667 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4303.550584 258213.035 0.1 - Lincs-Mat 72669.549132 290678.197 0.2 - Constraint-V 8607.101168 77463.911 0.0 - Constraint-Vir 430.742296 10337.815 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.4 ------------------------------------------------------------------------------ - Total 173511926.127 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 546368.2 - av. #atoms communicated per step for LINCS: 2 x 33894.5 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 8.1%. - The balanceable part of the MD step is 77%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 6.2%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.949 - Part of the total run time spent waiting due to PP/PME imbalance: 1.4 % - -NOTE: 6.2 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 84 MPI ranks doing PP, and -on 44 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 84 1 125 0.737 160.672 0.9 - DD comm. load 84 1 124 0.007 1.595 0.0 - DD comm. bounds 84 1 123 0.025 5.542 0.0 - Send X to PME 84 1 10001 0.599 130.598 0.7 - Neighbor search 84 1 126 0.931 202.982 1.1 - Comm. coord. 84 1 9875 1.424 310.363 1.7 - Force 84 1 10001 38.018 8287.687 44.5 - Wait + Comm. F 84 1 10001 2.987 651.162 3.5 - PME mesh * 44 1 10001 40.361 4608.705 24.7 - PME wait for PP * 15.760 1799.601 9.7 - Wait + Recv. PME F 84 1 10001 1.113 242.560 1.3 - NB X/F buffer ops. 84 1 29751 0.542 118.060 0.6 - Write traj. 84 1 3 0.021 4.543 0.0 - Update 84 1 10001 0.404 87.998 0.5 - Constraints 84 1 10001 8.234 1794.922 9.6 - Comm. energies 84 1 1001 0.921 200.808 1.1 - Rest 0.164 35.678 0.2 ------------------------------------------------------------------------------ - Total 56.127 18644.070 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 44 1 20002 7.805 891.223 4.8 - PME spread 44 1 10001 6.392 729.871 3.9 - PME gather 44 1 10001 6.084 694.690 3.7 - PME 3D-FFT 44 1 20002 11.346 1295.538 6.9 - PME 3D-FFT Comm. 44 1 40004 7.765 886.661 4.8 - PME solve Elec 44 1 10001 0.950 108.525 0.6 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 7184.147 56.127 12799.8 - (ns/day) (hour/ns) -Performance: 30.790 0.779 -Finished mdrun on rank 0 Thu Dec 2 18:24:28 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index 9c94019b60..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 915 0 --:--:-- --:--:-- --:--:-- 915 - 100 15.4M 100 15.4M 0 0 31.3M 0 --:--:-- --:--:-- --:--:-- 31.3M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 2020.4 (single precision) -Note: file tpx version 119, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 8.1%. - The balanceable part of the MD step is 77%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 6.2%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.949 - Part of the total run time spent waiting due to PP/PME imbalance: 1.4 % - -NOTE: 6.2 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - Core t (s) Wall t (s) (%) - Time: 7184.147 56.127 12799.8 - (ns/day) (hour/ns) -Performance: 30.790 0.779 - -GROMACS reminds you: "Don't be afraid of hard work. Nothing worthwhile comes easily. Don't let others discourage you or tell you that you can't do it. In my day I was told women didn't go into chemistry. I saw no reason why we couldn't." (Gertrude Elion) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index f8e5c82d36..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out +++ /dev/null @@ -1,14 +0,0 @@ - -JOB STATISTICS -============== -Job ID: 223863 -Cluster: snellius -User/Group: casparl/casparl -State: COMPLETED (exit code 0) -Nodes: 1 -Cores per node: 128 -CPU Utilized: 02:12:09 -CPU Efficiency: 55.310f 03:58:56 core-walltime -Job Wall-clock time: 00:01:52 -Memory Utilized: 14.08 GB (estimated maximum) -Memory Efficiency: 6.010f 234.38 GB (1.83 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index b7887f3f2e..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index b1337117be..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,607 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 373667 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn322 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1993 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 5000 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 1000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 0.9 - coulombtype = PME - coulomb-modifier = Potential-shift - rcoulomb-switch = 0 - rcoulomb = 0.9 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Potential-shift - rvdw-switch = 0 - rvdw = 0.9 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 1e-05 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.683 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 - multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 -Minimum cell size due to bonded interactions: 0.546 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.27 -Will use 84 particle-particle and 44 PME only ranks -This is a guess, check the performance at the end of the log file -Using 44 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 84 cells with a minimum initial size of 0.854 nm -The maximum allowed number of cells is: X 24 Y 18 Z 19 -Domain decomposition grid 4 x 3 x 7, separate PME ranks 44 -PME domain decomposition: 4 x 11 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 5.32 nm Y 5.36 nm Z 2.39 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 1.010 nm - atoms separated by up to 5 constraints (-rcon) 2.385 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.010 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.19 Y 0.19 Z 0.42 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 1.010 nm - atoms separated by up to 5 constraints (-rcon) 1.010 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.288146 nm for Ewald -Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 -Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 - -Generated table with 1005 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm - inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm - inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm - -Using Lorentz-Berthelot Lennard-Jones combination rule - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 84 domains: av 5540 stddev 2357 min 177 max 7443 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:23:41 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08796e+06 6.67196e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50866e+06 1.23979e+06 -3.26886e+06 -3.26888e+06 2.99959e+02 - Pressure (bar) Constr. rmsd - 1.10122e+02 1.47483e-04 - - -DD step 79 load imb.: force 48.8% pme mesh/force 0.656 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.4 %. -step 3040: timed with pme grid 192 144 144, coulomb cutoff 0.900: 972.2 M-cycles -step 3200: timed with pme grid 168 128 128, coulomb cutoff 0.978: 924.7 M-cycles -step 3200: the domain decompostion limits the PME load balancing to a coulomb cut-off of 0.997 -step 3200 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 84 domains: av 5540 stddev 2266 min 216 max 7314 -step 3360: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1201.5 M-cycles -step 3520: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1152.9 M-cycles -step 3680: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1098.8 M-cycles -step 3840: timed with pme grid 192 144 144, coulomb cutoff 0.900: 998.6 M-cycles - optimal pme grid 168 128 128, coulomb cutoff 0.978 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.76516e+04 3.88130e+05 1.74095e+05 5.30576e+03 -6.29404e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28011e+04 -4.23546e+05 2.43065e+05 -5.06160e+06 4.75005e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50289e+06 1.23252e+06 -3.27037e+06 -3.33361e+06 2.98200e+02 - Pressure (bar) Constr. rmsd - -8.86945e+01 1.46204e-04 - -step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 8.8 %. - -DD load balancing is limited by minimum cell size in dimension Z -DD step 9999 vol min/aver 0.621! load imb.: force 16.8% pme mesh/force 0.726 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:25:00 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.79734e+04 3.89763e+05 1.73850e+05 5.39815e+03 -6.46173e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28358e+04 -4.24800e+05 2.39499e+05 -5.05754e+06 4.71243e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50236e+06 1.23241e+06 -3.26995e+06 -3.39263e+06 2.98173e+02 - Pressure (bar) Constr. rmsd - -8.28398e+01 1.46065e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.33e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.79470e+04 3.89123e+05 1.73915e+05 5.40015e+03 -6.41337e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.27882e+04 -4.24541e+05 2.43019e+05 -5.06960e+06 5.37846e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50458e+06 1.23355e+06 -3.27102e+06 -3.33346e+06 2.98450e+02 - Pressure (bar) Constr. rmsd - -3.94405e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.12563e+01 1.60647e+01 1.66790e+01 - - Total Virial (kJ/mol) - 4.13407e+05 1.20910e+03 -4.56708e+02 - 1.20911e+03 4.17003e+05 -2.53581e+02 - -4.56453e+02 -2.53444e+02 4.23424e+05 - - Pressure (bar) - -5.02271e+01 -6.88177e+00 3.67088e-01 - -6.88185e+00 -7.27010e+01 4.03901e-01 - 3.65602e-01 4.03105e-01 4.60660e+00 - - - P P - P M E L O A D B A L A N C I N G - - PP/PME load balancing changed the cut-off and PME settings: - particle-particle PME - rcoulomb rlist grid spacing 1/beta - initial 0.900 nm 0.901 nm 192 144 144 0.116 nm 0.288 nm - final 0.978 nm 0.979 nm 168 128 128 0.130 nm 0.313 nm - cost-ratio 1.28 0.69 - (note that these numbers concern only part of the total PP and PME load) - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 23738.647522 213647.828 0.1 - NxN Ewald Elec. + LJ [F] 2502784.068624 165183748.529 87.4 - NxN Ewald Elec. + LJ [V&F] 25517.166464 2730336.812 1.4 - NxN LJ [F] 19.760864 652.109 0.0 - NxN LJ [V&F] 0.207136 8.907 0.0 - NxN Ewald Elec. [F] 65152.831376 3974322.714 2.1 - NxN Ewald Elec. [V&F] 663.879520 55765.880 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.2 - Calc Weights 13963.366197 502681.183 0.3 - Spread Q Bspline 297885.145536 595770.291 0.3 - Gather F Bspline 297885.145536 1787310.873 0.9 - 3D-FFT 1361141.573702 10889132.590 5.8 - Solve PME 2580.143104 165129.159 0.1 - Reset In Box 57.709476 173.128 0.0 - CG-CoM 58.640274 175.921 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.5 - Impropers 58.315831 12129.693 0.0 - Virial 469.648179 8453.667 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4309.596716 258575.803 0.1 - Lincs-Mat 72898.328700 291593.315 0.2 - Constraint-V 8619.193432 77572.741 0.0 - Constraint-Vir 431.346596 10352.318 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.4 ------------------------------------------------------------------------------ - Total 188974160.390 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 522131.9 - av. #atoms communicated per step for LINCS: 2 x 33370.1 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 12.2%. - The balanceable part of the MD step is 71%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 8.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.758 - Part of the total run time spent waiting due to PP/PME imbalance: 6.5 % - -NOTE: 8.7 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 6.5 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 84 MPI ranks doing PP, and -on 44 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 84 1 125 4.782 1042.380 3.9 - DD comm. load 84 1 65 0.003 0.601 0.0 - DD comm. bounds 84 1 63 0.012 2.631 0.0 - Send X to PME 84 1 10001 0.903 196.764 0.7 - Neighbor search 84 1 126 1.175 256.080 1.0 - Comm. coord. 84 1 9875 1.490 324.755 1.2 - Force 84 1 10001 45.734 9969.440 37.4 - Wait + Comm. F 84 1 10001 8.404 1831.996 6.9 - PME mesh * 44 1 10001 36.029 4113.908 15.4 - PME wait for PP * 44.204 5047.448 18.9 - Wait + Recv. PME F 84 1 10001 1.522 331.849 1.2 - NB X/F buffer ops. 84 1 29751 0.555 120.949 0.5 - Write traj. 84 1 3 0.024 5.281 0.0 - Update 84 1 10001 0.409 89.157 0.3 - Constraints 84 1 10001 13.933 3037.187 11.4 - Comm. energies 84 1 1001 1.128 245.970 0.9 - Rest 0.161 34.992 0.1 ------------------------------------------------------------------------------ - Total 80.233 26651.478 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 44 1 20002 8.106 925.617 3.5 - PME spread 44 1 10001 6.521 744.606 2.8 - PME gather 44 1 10001 5.222 596.275 2.2 - PME 3D-FFT 44 1 20002 9.401 1073.494 4.0 - PME 3D-FFT Comm. 44 1 40004 5.938 677.984 2.5 - PME solve Elec 44 1 10001 0.823 94.016 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 10269.661 80.233 12799.7 - (ns/day) (hour/ns) -Performance: 21.539 1.114 -Finished mdrun on rank 0 Thu Dec 2 18:25:02 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index df8880a2e6..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,86 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 3327 0 --:--:-- --:--:-- --:--:-- 3327 - 100 15.4M 100 15.4M 0 0 116M 0 --:--:-- --:--:-- --:--:-- 116M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 2020.4 (single precision) -Note: file tpx version 119, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 12.2%. - The balanceable part of the MD step is 71%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 8.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.758 - Part of the total run time spent waiting due to PP/PME imbalance: 6.5 % - -NOTE: 8.7 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. -NOTE: 6.5 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 10269.661 80.233 12799.7 - (ns/day) (hour/ns) -Performance: 21.539 1.114 - -GROMACS reminds you: "Uh-oh .... Right Again" (Laurie Anderson) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 42d309d249..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index 178cfc4a96..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,588 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 28384 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn425 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3388306649 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.800 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 - multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 -Minimum cell size due to bonded interactions: 0.551 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.18 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.000 nm -The maximum allowed number of cells is: X 21 Y 16 Z 16 -Domain decomposition grid 8 x 4 x 3, separate PME ranks 32 -PME domain decomposition: 8 x 4 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 2.67 nm Y 4.03 nm Z 5.59 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.307 nm - atoms separated by up to 5 constraints (-rcon) 2.669 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.307 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.49 Y 0.32 Z 0.23 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.307 nm - atoms separated by up to 5 constraints (-rcon) 1.307 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1153 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm - inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 96 domains: av 4847 stddev 1116 min 1849 max 6464 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:25:36 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.80213e+04 3.88661e+05 1.74053e+05 5.44656e+03 -6.22570e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03908e+06 2.24925e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.55820e+06 1.23097e+06 -3.32723e+06 -3.32722e+06 2.97824e+02 - Pressure (bar) Constr. rmsd - -7.35038e+01 1.46222e-04 - - -DD step 99 load imb.: force 46.0% pme mesh/force 0.510 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 28.7 %. - -DD step 4999 vol min/aver 0.605 load imb.: force 3.8% pme mesh/force 0.675 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.74399e+04 3.88689e+05 1.73740e+05 5.43166e+03 -6.30091e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29345e+04 -4.24332e+05 1.92024e+05 -5.04523e+06 2.25712e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56304e+06 1.23323e+06 -3.32981e+06 -3.38667e+06 2.98371e+02 - Pressure (bar) Constr. rmsd - -3.03027e+01 1.46574e-04 - - -DD step 9999 vol min/aver 0.672 load imb.: force 1.4% pme mesh/force 0.696 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:27:18 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.77592e+04 3.88981e+05 1.74122e+05 5.51927e+03 -6.42636e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28432e+04 -4.24152e+05 1.92248e+05 -5.04514e+06 2.25622e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56168e+06 1.23232e+06 -3.32936e+06 -3.44611e+06 2.98151e+02 - Pressure (bar) Constr. rmsd - -5.24072e+01 1.46685e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.28e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.75855e+04 3.88249e+05 1.73965e+05 5.40793e+03 -6.34341e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29696e+04 -4.24058e+05 1.91669e+05 -5.04459e+06 2.24639e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56268e+06 1.23364e+06 -3.32904e+06 -3.38670e+06 2.98471e+02 - Pressure (bar) Constr. rmsd - -5.13916e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.13182e+01 1.61114e+01 1.67275e+01 - - Total Virial (kJ/mol) - 4.18856e+05 -4.72428e+02 -1.50109e+03 - -4.72360e+02 4.18929e+05 8.97151e+00 - -1.50089e+03 9.04254e+00 4.22530e+05 - - Pressure (bar) - -8.15459e+01 3.10718e+00 5.88578e+00 - 3.10679e+00 -8.31160e+01 -8.78117e-01 - 5.88465e+00 -8.78530e-01 1.04871e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 24533.744294 220803.699 0.1 - NxN Ewald Elec. + LJ [F] 4094790.856992 319393686.845 92.0 - NxN Ewald Elec. + LJ [V&F] 41775.524240 5389042.627 1.6 - NxN LJ [F] 24.064128 1082.886 0.0 - NxN LJ [V&F] 0.243072 15.800 0.0 - NxN Ewald Elec. [F] 39464.564832 2407338.455 0.7 - NxN Ewald Elec. [V&F] 402.638256 33821.614 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.1 - Calc Weights 13963.366197 502681.183 0.1 - Spread Q Bspline 297885.145536 595770.291 0.2 - Gather F Bspline 297885.145536 1787310.873 0.5 - 3D-FFT 1745964.959038 13967719.672 4.0 - Solve PME 1106.030592 70785.958 0.0 - Reset In Box 46.539900 139.620 0.0 - CG-CoM 47.005299 141.016 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.3 - Impropers 58.315831 12129.693 0.0 - Virial 470.188719 8463.397 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4298.578875 257914.733 0.1 - Lincs-Mat 72578.167692 290312.671 0.1 - Constraint-V 8597.157750 77374.420 0.0 - Constraint-Vir 430.244865 10325.877 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.2 ------------------------------------------------------------------------------ - Total 347243488.258 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 642227.3 - av. #atoms communicated per step for LINCS: 2 x 32985.4 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.7%. - The balanceable part of the MD step is 86%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.0%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.692 - Part of the total run time spent waiting due to PP/PME imbalance: 6.8 % - -NOTE: 6.8 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 100 0.644 160.320 0.5 - DD comm. load 96 1 99 0.004 0.923 0.0 - DD comm. bounds 96 1 98 0.015 3.673 0.0 - Send X to PME 96 1 10001 1.463 364.517 1.1 - Neighbor search 96 1 101 0.965 240.379 0.7 - Comm. coord. 96 1 9900 2.025 504.580 1.5 - Force 96 1 10001 82.422 20534.275 59.9 - Wait + Comm. F 96 1 10001 3.867 963.484 2.8 - PME mesh * 32 1 10001 59.734 4960.605 14.5 - PME wait for PP * 43.533 3615.197 10.5 - Wait + Recv. PME F 96 1 10001 0.486 121.007 0.4 - NB X/F buffer ops. 96 1 29801 0.666 165.814 0.5 - Write traj. 96 1 3 0.020 5.004 0.0 - Update 96 1 10001 0.500 124.690 0.4 - Constraints 96 1 10001 9.255 2305.621 6.7 - Comm. energies 96 1 1001 0.766 190.955 0.6 - Rest 0.171 42.551 0.1 ------------------------------------------------------------------------------ - Total 103.269 34303.722 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 20002 6.420 533.153 1.6 - PME spread 32 1 10001 8.612 715.169 2.1 - PME gather 32 1 10001 7.223 599.870 1.7 - PME 3D-FFT 32 1 20002 16.427 1364.185 4.0 - PME 3D-FFT Comm. 32 1 40004 19.612 1628.680 4.7 - PME solve Elec 32 1 10001 1.412 117.296 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 13218.297 103.269 12799.9 - (ns/day) (hour/ns) -Performance: 16.735 1.434 -Finished mdrun on rank 0 Thu Dec 2 18:27:19 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index f7d827766b..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 790 0 --:--:-- --:--:-- --:--:-- 790 - 100 15.5M 100 15.5M 0 0 33.5M 0 --:--:-- --:--:-- --:--:-- 33.5M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.7%. - The balanceable part of the MD step is 86%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.0%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.692 - Part of the total run time spent waiting due to PP/PME imbalance: 6.8 % - -NOTE: 6.8 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 13218.297 103.269 12799.9 - (ns/day) (hour/ns) -Performance: 16.735 1.434 - -GROMACS reminds you: "The Path Of the Righteous Man is Beset On All Sides With the Iniquities Of the Selfish and the Tyranny Of Evil Men." (Pulp Fiction) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index b79382e1ab..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index d449ac4a76..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,579 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 298662 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn356 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3388306649 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.800 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 - multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 -Minimum cell size due to bonded interactions: 0.551 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.18 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.000 nm -The maximum allowed number of cells is: X 21 Y 16 Z 16 -Domain decomposition grid 8 x 4 x 3, separate PME ranks 32 -PME domain decomposition: 8 x 4 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 Z 1 -The initial domain decomposition cell size is: X 2.67 nm Y 4.03 nm Z 5.59 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.307 nm - atoms separated by up to 5 constraints (-rcon) 2.669 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 Z 1 -The minimum size for domain decomposition cells is 1.307 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.49 Y 0.32 Z 0.23 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.307 nm - atoms separated by up to 5 constraints (-rcon) 1.307 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1153 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm - inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 96 domains: av 4847 stddev 1116 min 1849 max 6464 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:25:33 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.80213e+04 3.88661e+05 1.74053e+05 5.44656e+03 -6.22570e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03908e+06 2.24925e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.55820e+06 1.23097e+06 -3.32723e+06 -3.32722e+06 2.97824e+02 - Pressure (bar) Constr. rmsd - -7.35038e+01 1.46222e-04 - - -DD step 99 load imb.: force 41.2% pme mesh/force 0.565 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 26.5 %. - -DD step 4999 vol min/aver 0.701 load imb.: force 2.0% pme mesh/force 0.728 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.72168e+04 3.86850e+05 1.74094e+05 5.28469e+03 -6.38371e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29385e+04 -4.23658e+05 1.92200e+05 -5.04457e+06 2.23741e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56365e+06 1.23513e+06 -3.32852e+06 -3.38686e+06 2.98832e+02 - Pressure (bar) Constr. rmsd - -8.93446e+01 1.46294e-04 - - -DD step 9999 vol min/aver 0.706 load imb.: force 1.4% pme mesh/force 0.724 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:27:11 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.69043e+04 3.87940e+05 1.74084e+05 5.35483e+03 -6.32730e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33251e+04 -4.22513e+05 1.91580e+05 -5.04503e+06 2.23749e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56231e+06 1.23381e+06 -3.32849e+06 -3.44624e+06 2.98513e+02 - Pressure (bar) Constr. rmsd - -4.43776e+01 1.46382e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.28e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.75727e+04 3.88046e+05 1.73833e+05 5.41244e+03 -6.36429e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.30957e+04 -4.23442e+05 1.91833e+05 -5.04459e+06 2.24431e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56216e+06 1.23370e+06 -3.32846e+06 -3.38672e+06 2.98485e+02 - Pressure (bar) Constr. rmsd - -5.56910e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.13204e+01 1.61131e+01 1.67292e+01 - - Total Virial (kJ/mol) - 4.19729e+05 6.02884e+02 -2.35005e+01 - 6.02938e+02 4.19714e+05 -5.62567e+01 - -2.36066e+01 -5.62772e+01 4.23154e+05 - - Pressure (bar) - -8.70949e+01 -3.06247e+00 -2.76696e+00 - -3.06278e+00 -8.64680e+01 -4.21049e-01 - -2.76635e+00 -4.20931e-01 6.48997e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 24518.743126 220668.688 0.1 - NxN Ewald Elec. + LJ [F] 4090554.821232 319063276.056 92.0 - NxN Ewald Elec. + LJ [V&F] 41732.485632 5383490.647 1.6 - NxN LJ [F] 28.087488 1263.937 0.0 - NxN LJ [V&F] 0.283712 18.441 0.0 - NxN Ewald Elec. [F] 39552.009552 2412672.583 0.7 - NxN Ewald Elec. [V&F] 403.592544 33901.774 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.1 - Calc Weights 13963.366197 502681.183 0.1 - Spread Q Bspline 297885.145536 595770.291 0.2 - Gather F Bspline 297885.145536 1787310.873 0.5 - 3D-FFT 1745964.959038 13967719.672 4.0 - Solve PME 1106.030592 70785.958 0.0 - Reset In Box 46.539900 139.620 0.0 - CG-CoM 47.005299 141.016 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.3 - Impropers 58.315831 12129.693 0.0 - Virial 470.188719 8463.397 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4299.660309 257979.619 0.1 - Lincs-Mat 72610.475964 290441.904 0.1 - Constraint-V 8599.320618 77393.886 0.0 - Constraint-Vir 430.353039 10328.473 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.2 ------------------------------------------------------------------------------ - Total 346913204.639 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 642459.1 - av. #atoms communicated per step for LINCS: 2 x 33043.0 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.2%. - The balanceable part of the MD step is 86%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 3.6%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.728 - Part of the total run time spent waiting due to PP/PME imbalance: 6.0 % - -NOTE: 6.0 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 100 0.677 168.636 0.5 - DD comm. load 96 1 99 0.005 1.188 0.0 - DD comm. bounds 96 1 98 0.026 6.569 0.0 - Send X to PME 96 1 10001 1.382 344.276 1.0 - Neighbor search 96 1 101 0.889 221.373 0.7 - Comm. coord. 96 1 9900 1.912 476.314 1.4 - Force 96 1 10001 79.040 19691.648 59.7 - Wait + Comm. F 96 1 10001 3.696 920.914 2.8 - PME mesh * 32 1 10001 60.422 5017.761 15.2 - PME wait for PP * 38.824 3224.129 9.8 - Wait + Recv. PME F 96 1 10001 0.787 196.016 0.6 - NB X/F buffer ops. 96 1 29801 0.628 156.504 0.5 - Write traj. 96 1 3 0.018 4.464 0.0 - Update 96 1 10001 0.469 116.742 0.4 - Constraints 96 1 10001 8.902 2217.854 6.7 - Comm. energies 96 1 1001 0.660 164.492 0.5 - Rest 0.162 40.353 0.1 ------------------------------------------------------------------------------ - Total 99.253 32969.791 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 20002 6.226 517.024 1.6 - PME spread 32 1 10001 7.893 655.512 2.0 - PME gather 32 1 10001 8.090 671.861 2.0 - PME 3D-FFT 32 1 20002 16.469 1367.669 4.1 - PME 3D-FFT Comm. 32 1 40004 20.395 1693.708 5.1 - PME solve Elec 32 1 10001 1.325 109.999 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 12704.324 99.253 12799.9 - (ns/day) (hour/ns) -Performance: 17.412 1.378 -Finished mdrun on rank 0 Thu Dec 2 18:27:12 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index ed6bdfd5d3..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 972 0 --:--:-- --:--:-- --:--:-- 972 - 31 15.5M 31 4951k 0 0 11.3M 0 0:00:01 --:--:-- 0:00:01 11.3M 100 15.5M 100 15.5M 0 0 34.5M 0 --:--:-- --:--:-- --:--:-- 445M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.2%. - The balanceable part of the MD step is 86%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 3.6%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.728 - Part of the total run time spent waiting due to PP/PME imbalance: 6.0 % - -NOTE: 6.0 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 12704.324 99.253 12799.9 - (ns/day) (hour/ns) -Performance: 17.412 1.378 - -GROMACS reminds you: "Hey Man You Know, I'm Really OK" (Offspring) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 4e9ef3b298..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index 2f08f4e47b..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,590 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 383044 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn331 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3448832404 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 384 - fourier-ny = 384 - fourier-nz = 128 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 6.37861e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.821 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 - multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 -Minimum cell size due to bonded interactions: 0.555 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.026 nm -The maximum allowed number of cells is: X 42 Y 43 Z 14 -Domain decomposition grid 32 x 3 x 1, separate PME ranks 32 -PME domain decomposition: 32 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 -The initial domain decomposition cell size is: X 1.36 nm Y 15.00 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 1.363 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 -The minimum size for domain decomposition cells is 0.959 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.70 Y 0.06 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 0.959 nm - atoms separated by up to 5 constraints (-rcon) 0.959 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.001 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm - inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 573928 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 2997924 Atoms -Atom distribution over 96 domains: av 31228 stddev 293 min 30826 max 31810 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:08:42 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39630e+05 2.30394e+06 1.04149e+06 2.71773e+04 -2.47970e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07430e+05 -3.34243e+06 2.45027e+06 -3.22734e+07 1.36488e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89342e+07 7.96080e+06 -2.09734e+07 -2.09734e+07 3.00211e+02 - Pressure (bar) Constr. rmsd - 8.45605e+00 9.79920e-06 - - -DD step 99 load imb.: force 9.7% pme mesh/force 1.013 -step 600: timed with pme grid 384 384 128, coulomb cutoff 1.200: 13890.9 M-cycles -step 800: timed with pme grid 324 336 112, coulomb cutoff 1.346: 17027.1 M-cycles -step 1000: timed with pme grid 336 384 120, coulomb cutoff 1.298: 18228.2 M-cycles -step 1200: timed with pme grid 384 384 120, coulomb cutoff 1.251: 12531.3 M-cycles -step 1400: timed with pme grid 384 384 128, coulomb cutoff 1.200: 11362.7 M-cycles -step 1600: timed with pme grid 384 384 120, coulomb cutoff 1.251: 12830.5 M-cycles -step 1800: timed with pme grid 384 384 128, coulomb cutoff 1.200: 12081.3 M-cycles - optimal pme grid 384 384 128, coulomb cutoff 1.200 - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 3691 7.38200 - -Writing checkpoint, step 3691 at Thu Dec 2 18:12:53 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.40804e+05 2.30772e+06 1.03947e+06 2.70239e+04 -2.44998e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07192e+05 -3.34374e+06 2.45237e+06 -3.22738e+07 1.36549e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89309e+07 7.95195e+06 -2.09790e+07 -2.09617e+07 2.99877e+02 - Pressure (bar) Constr. rmsd - 1.51390e+00 9.78680e-06 - - -Energy conservation over simulation part #1 of length 7.382 ns, time 0 to 7.382 ns - Conserved energy drift: 5.28e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 3692 steps using 37 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39601e+05 2.30365e+06 1.04074e+06 2.69245e+04 -2.48950e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07173e+05 -3.34092e+06 2.45826e+06 -3.22773e+07 1.30554e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89362e+07 7.95870e+06 -2.09775e+07 -2.09680e+07 3.00132e+02 - Pressure (bar) Constr. rmsd - 1.95486e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 4.36018e+01 4.49954e+01 1.50129e+01 - - Total Virial (kJ/mol) - 2.58755e+06 -1.01600e+03 -5.99006e+03 - -1.02490e+03 2.58865e+06 3.53288e+03 - -5.98236e+03 3.54167e+03 2.73049e+06 - - Pressure (bar) - 2.47426e+01 1.20566e+00 6.69808e+00 - 1.21570e+00 2.35698e+01 -3.42503e+00 - 6.68940e+00 -3.43494e+00 1.03333e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 72408.655038 651677.895 0.1 - NxN Ewald Elec. + LJ [F] 6894131.647968 537742268.542 67.7 - NxN Ewald Elec. + LJ [V&F] 71622.987360 9239365.369 1.2 - NxN LJ [F] 1.564992 70.425 0.0 - NxN LJ [V&F] 0.015808 1.028 0.0 - NxN Ewald Elec. [F] 3358328.519520 204858039.691 25.8 - NxN Ewald Elec. [V&F] 34889.618400 2930727.946 0.4 - 1,4 nonbonded interactions 9361.346592 842521.193 0.1 - Calc Weights 33205.006224 1195380.224 0.2 - Spread Q Bspline 708373.466112 1416746.932 0.2 - Gather F Bspline 708373.466112 4250240.797 0.5 - 3D-FFT 3242163.819024 25937310.552 3.3 - Solve PME 533.002752 34112.176 0.0 - Reset In Box 107.925264 323.776 0.0 - CG-CoM 110.923188 332.770 0.0 - Bonds 1386.183552 81784.830 0.0 - Propers 10229.483472 2342551.715 0.3 - Impropers 104.335920 21701.871 0.0 - Virial 1113.832524 20048.985 0.0 - Stop-CM 2.997924 29.979 0.0 - P-Coupling 1109.231880 6655.391 0.0 - Calc-Ekin 2221.461684 59979.465 0.0 - Lincs 2309.820456 138589.227 0.0 - Lincs-Mat 15679.327776 62717.311 0.0 - Constraint-V 12674.948916 114074.540 0.0 - Constraint-Vir 1041.566760 24997.602 0.0 - Settle 2685.102668 993487.987 0.1 - CMAP 20.926256 35574.635 0.0 - Urey-Bradley 6708.880880 1227725.201 0.2 ------------------------------------------------------------------------------ - Total 794229038.056 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 3423601.6 - av. #atoms communicated per step for LINCS: 2 x 217592.7 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 9.4%. - The balanceable part of the MD step is 73%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 6.9%. - Average PME mesh/force load: 1.060 - Part of the total run time spent waiting due to PP/PME imbalance: 3.5 % - -NOTE: 6.9 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 36 8.115 2021.800 2.4 - DD comm. load 96 1 2 0.001 0.332 0.0 - Send X to PME 96 1 3692 1.333 332.131 0.4 - Neighbor search 96 1 37 2.486 619.434 0.7 - Comm. coord. 96 1 3655 7.829 1950.532 2.3 - Force 96 1 3692 188.494 46960.202 56.1 - Wait + Comm. F 96 1 3692 12.511 3116.906 3.7 - PME mesh * 32 1 3692 178.608 14832.453 17.7 - PME wait for PP * 73.448 6099.473 7.3 - Wait + Recv. PME F 96 1 3692 10.427 2597.748 3.1 - NB X/F buffer ops. 96 1 11002 1.888 470.486 0.6 - Write traj. 96 1 2 0.068 16.963 0.0 - Update 96 1 3692 0.561 139.749 0.2 - Constraints 96 1 3692 11.368 2832.070 3.4 - Comm. energies 96 1 371 6.482 1614.808 1.9 - Rest 0.521 129.883 0.2 ------------------------------------------------------------------------------ - Total 252.086 83737.393 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 7384 20.970 1741.420 2.1 - PME spread 32 1 3692 37.597 3122.241 3.7 - PME gather 32 1 3692 26.010 2160.022 2.6 - PME 3D-FFT 32 1 7384 28.693 2382.788 2.8 - PME 3D-FFT Comm. 32 1 7384 62.937 5226.532 6.2 - PME solve Elec 32 1 3692 2.374 197.117 0.2 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 32266.900 252.086 12800.0 - (ns/day) (hour/ns) -Performance: 2.531 9.483 -Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index a1f07bcbbc..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,538 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 3232 0 --:--:-- --:--:-- --:--:-- 3232 - 100 73.4M 100 73.4M 0 0 289M 0 --:--:-- --:--:-- --:--:-- 289M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223855 ON tcn331 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223855.0 ON tcn331 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index d2322b5242..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index de13d48cb4..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,573 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 24239 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX2_256 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx2 -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 128 cores, 128 logical cores -Hardware detected on host tcn62 (the node of MPI rank 0): - CPU info: - Vendor: AMD - Brand: AMD EPYC 7H12 64-Core Processor - Family: 23 Model: 49 Stepping: 0 - Features: aes amd apic avx avx2 clfsh cmov cx8 cx16 f16c fma htt lahf misalignsse mmx msr nonstop_tsc pclmuldq pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4a sse4.1 sse4.2 ssse3 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] - Socket 1: [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] [ 72] [ 73] [ 74] [ 75] [ 76] [ 77] [ 78] [ 79] [ 80] [ 81] [ 82] [ 83] [ 84] [ 85] [ 86] [ 87] [ 88] [ 89] [ 90] [ 91] [ 92] [ 93] [ 94] [ 95] [ 96] [ 97] [ 98] [ 99] [ 100] [ 101] [ 102] [ 103] [ 104] [ 105] [ 106] [ 107] [ 108] [ 109] [ 110] [ 111] [ 112] [ 113] [ 114] [ 115] [ 116] [ 117] [ 118] [ 119] [ 120] [ 121] [ 122] [ 123] [ 124] [ 125] [ 126] [ 127] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3448832404 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 384 - fourier-ny = 384 - fourier-nz = 128 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 6.37861e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 128 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.821 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 - multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 -Minimum cell size due to bonded interactions: 0.555 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.15 -Will use 96 particle-particle and 32 PME only ranks -This is a guess, check the performance at the end of the log file -Using 32 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 96 cells with a minimum initial size of 1.026 nm -The maximum allowed number of cells is: X 42 Y 43 Z 14 -Domain decomposition grid 32 x 3 x 1, separate PME ranks 32 -PME domain decomposition: 32 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 -The initial domain decomposition cell size is: X 1.36 nm Y 15.00 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 1.363 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 -The minimum size for domain decomposition cells is 0.959 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.70 Y 0.06 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 0.959 nm - atoms separated by up to 5 constraints (-rcon) 0.959 nm - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.001 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm - inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 573928 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 2997924 Atoms -Atom distribution over 96 domains: av 31228 stddev 293 min 30826 max 31810 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:36 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39630e+05 2.30394e+06 1.04149e+06 2.71773e+04 -2.47970e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07430e+05 -3.34243e+06 2.45027e+06 -3.22734e+07 1.36488e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89342e+07 7.96080e+06 -2.09734e+07 -2.09734e+07 3.00211e+02 - Pressure (bar) Constr. rmsd - 8.45642e+00 9.79920e-06 - - -DD step 99 load imb.: force 6.0% pme mesh/force 0.992 - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 2311 4.62200 - -Writing checkpoint, step 2311 at Thu Dec 2 18:17:01 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39685e+05 2.30433e+06 1.03986e+06 2.66462e+04 -2.45996e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07052e+05 -3.34102e+06 2.45494e+06 -3.22809e+07 1.36982e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89370e+07 7.95822e+06 -2.09788e+07 -2.09660e+07 3.00114e+02 - Pressure (bar) Constr. rmsd - -1.58927e+01 9.79403e-06 - - -Energy conservation over simulation part #1 of length 4.622 ns, time 0 to 4.622 ns - Conserved energy drift: 5.36e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 2312 steps using 24 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39660e+05 2.30500e+06 1.04063e+06 2.69193e+04 -2.48461e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07107e+05 -3.34088e+06 2.45614e+06 -3.22810e+07 1.36566e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89347e+07 7.95825e+06 -2.09765e+07 -2.09697e+07 3.00115e+02 - Pressure (bar) Constr. rmsd - 1.44383e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 4.36018e+01 4.49954e+01 1.50127e+01 - - Total Virial (kJ/mol) - 2.58847e+06 -7.23645e+02 8.36206e+02 - -7.33669e+02 2.59182e+06 -1.55327e+02 - 8.39252e+02 -1.47180e+02 2.73955e+06 - - Pressure (bar) - 2.41222e+01 9.92324e-01 -1.67068e+00 - 1.00363e+00 2.06103e+01 2.88430e-01 - -1.67411e+00 2.79244e-01 -1.41741e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 45884.087192 412956.785 0.1 - NxN Ewald Elec. + LJ [F] 4162199.835072 324651587.136 67.4 - NxN Ewald Elec. + LJ [V&F] 45498.173312 5869264.357 1.2 - NxN LJ [F] 3.079296 138.568 0.0 - NxN LJ [V&F] 0.031104 2.022 0.0 - NxN Ewald Elec. [F] 2027207.408256 123659651.904 25.7 - NxN Ewald Elec. [V&F] 22160.198336 1861456.660 0.4 - 1,4 nonbonded interactions 5862.251712 527602.654 0.1 - Calc Weights 20793.600864 748569.631 0.2 - Spread Q Bspline 443596.818432 887193.637 0.2 - Gather F Bspline 443596.818432 2661580.911 0.6 - 3D-FFT 2109431.974464 16875455.796 3.5 - Solve PME 340.918272 21818.769 0.0 - Reset In Box 68.952252 206.857 0.0 - CG-CoM 71.950176 215.851 0.0 - Bonds 868.054272 51215.202 0.0 - Propers 6405.895392 1466950.045 0.3 - Impropers 65.337120 13590.121 0.0 - Virial 699.522852 12591.411 0.0 - Stop-CM 2.997924 29.979 0.0 - P-Coupling 695.518368 4173.110 0.0 - Calc-Ekin 1394.034660 37638.936 0.0 - Lincs 1446.300856 86778.051 0.0 - Lincs-Mat 9817.644864 39270.579 0.0 - Constraint-V 7936.702352 71430.321 0.0 - Constraint-Vir 654.093529 15698.245 0.0 - Settle 1681.366880 622105.746 0.1 - CMAP 13.104416 22277.507 0.0 - Urey-Bradley 4201.227680 768824.665 0.2 ------------------------------------------------------------------------------ - Total 481390275.456 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 3373065.7 - av. #atoms communicated per step for LINCS: 2 x 217367.7 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 6.7%. - The balanceable part of the MD step is 76%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 5.1%. - Average PME mesh/force load: 0.993 - Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % - -NOTE: 5.1 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You might want to use dynamic load balancing (option -dlb.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 96 MPI ranks doing PP, and -on 32 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 96 1 23 0.896 223.292 0.5 - DD comm. load 96 1 2 0.000 0.103 0.0 - Send X to PME 96 1 2312 0.847 211.092 0.4 - Neighbor search 96 1 24 1.565 389.947 0.8 - Comm. coord. 96 1 2288 4.053 1009.834 2.1 - Force 96 1 2312 113.067 28168.880 58.1 - Wait + Comm. F 96 1 2312 6.617 1648.413 3.4 - PME mesh * 32 1 2312 111.380 9249.468 19.1 - PME wait for PP * 34.513 2866.122 5.9 - Wait + Recv. PME F 96 1 2312 6.443 1605.168 3.3 - NB X/F buffer ops. 96 1 6888 1.217 303.168 0.6 - Write traj. 96 1 2 0.067 16.694 0.0 - Update 96 1 2312 0.368 91.764 0.2 - Constraints 96 1 2312 6.549 1631.551 3.4 - Comm. energies 96 1 233 3.896 970.551 2.0 - Rest 0.365 90.871 0.2 ------------------------------------------------------------------------------ - Total 145.951 48481.771 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 32 1 4624 12.096 1004.511 2.1 - PME spread 32 1 2312 23.757 1972.907 4.1 - PME gather 32 1 2312 16.707 1387.391 2.9 - PME 3D-FFT 32 1 4624 18.705 1553.371 3.2 - PME 3D-FFT Comm. 32 1 4624 38.556 3201.863 6.6 - PME solve Elec 32 1 2312 1.543 128.105 0.3 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 18681.640 145.951 12799.9 - (ns/day) (hour/ns) -Performance: 2.737 8.768 -Finished mdrun on rank 0 Thu Dec 2 18:17:02 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index e7dd2ab2fc..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,826 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 932 0 --:--:-- --:--:-- --:--:-- 932 - 100 73.4M 100 73.4M 0 0 133M 0 --:--:-- --:--:-- --:--:-- 133M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - -Using 128 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223856 ON tcn62 CANCELLED AT 2021-12-02T18:17:01 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223856.0 ON tcn62 CANCELLED AT 2021-12-02T18:17:01 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 007350d02b..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=128 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index 0e5b230b7f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,641 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 30304 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn8 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 2812901079 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 52 - fourier-ny = 48 - fourier-nz = 52 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 39534 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.538 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 - multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 -Minimum cell size due to bonded interactions: 0.525 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 0.673 nm -The maximum allowed number of cells is: X 8 Y 8 Z 8 -Domain decomposition grid 6 x 3 x 3, separate PME ranks 18 -PME domain decomposition: 6 x 3 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Y 1 Z 1 -The initial domain decomposition cell size is: X 1.00 nm Y 1.84 nm Z 2.00 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 1.001 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 0.799 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.80 Y 0.43 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.799 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1160 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm - inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 315 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 19605 Atoms -Atom distribution over 54 domains: av 363 stddev 16 min 336 max 409 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:15:04 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29282e+02 8.25218e+03 3.68286e+04 -3.02402e+05 8.98585e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53139e+05 4.91821e+04 -2.03957e+05 -2.03956e+05 2.99249e+02 - Pressure (bar) Constr. rmsd - -6.40963e+01 2.87286e-06 - - -DD step 79 load imb.: force 14.9% pme mesh/force 0.829 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.0 %. -step 9600 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 54 domains: av 363 stddev 14 min 333 max 396 - -DD step 9999 load imb.: force 13.4% pme mesh/force 0.795 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.68935e+02 1.56284e+03 1.07184e+03 7.68756e+01 -2.45367e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.61002e+02 8.06589e+03 3.79389e+04 -3.03611e+05 8.99373e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53211e+05 4.92120e+04 -2.03999e+05 -2.03869e+05 2.99431e+02 - Pressure (bar) Constr. rmsd - -6.66714e+01 3.46922e-06 - - -DD step 19999 load imb.: force 13.3% pme mesh/force 0.783 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.55422e+02 1.57482e+03 1.08095e+03 6.99934e+01 -2.88545e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.77581e+02 8.12107e+03 3.77338e+04 -3.03542e+05 8.93291e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53324e+05 4.93166e+04 -2.04007e+05 -2.03775e+05 3.00067e+02 - Pressure (bar) Constr. rmsd - -2.99304e+01 3.00512e-06 - - -step 24000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 6.9 %. - -DD step 29999 vol min/aver 0.528 load imb.: force 6.5% pme mesh/force 0.797 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.94646e+02 1.61511e+03 1.05340e+03 7.94036e+01 -2.95976e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.67271e+02 7.97758e+03 3.75947e+04 -3.03289e+05 9.24328e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53279e+05 4.90642e+04 -2.04215e+05 -2.03690e+05 2.98531e+02 - Pressure (bar) Constr. rmsd - -7.09033e+01 2.38628e-06 - - -DD step 39999 vol min/aver 0.526 load imb.: force 5.0% pme mesh/force 0.769 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.94416e+02 1.52156e+03 1.08481e+03 9.09763e+01 -3.03956e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.64888e+02 8.21574e+03 3.84264e+04 -3.04238e+05 9.84283e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53259e+05 4.92913e+04 -2.03968e+05 -2.03603e+05 2.99913e+02 - Pressure (bar) Constr. rmsd - 1.37421e+02 2.96709e-06 - - -step 49600 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 54 domains: av 363 stddev 15 min 333 max 402 - -DD step 49999 load imb.: force 14.5% pme mesh/force 1.610 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:15:30 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.27393e+02 1.53382e+03 1.05933e+03 7.28896e+01 -2.69892e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.87750e+02 8.12659e+03 3.81210e+04 -3.04104e+05 8.90966e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53554e+05 4.94929e+04 -2.04061e+05 -2.03524e+05 3.01140e+02 - Pressure (bar) Constr. rmsd - 9.07480e+01 2.41283e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 2.21e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.53711e+02 1.55935e+03 1.06472e+03 8.95247e+01 -2.90114e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.71436e+02 8.08140e+03 3.78771e+04 -3.03712e+05 9.08832e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53396e+05 4.93194e+04 -2.04077e+05 -2.03736e+05 3.00084e+02 - Pressure (bar) Constr. rmsd - 5.58803e-01 0.00000e+00 - - Box-X Box-Y Box-Z - 6.01253e+00 5.51970e+00 6.01253e+00 - - Total Virial (kJ/mol) - 1.63918e+04 -3.85128e+01 3.49825e+01 - -3.84205e+01 1.64800e+04 2.32111e+01 - 3.49493e+01 2.31439e+01 1.64378e+04 - - Pressure (bar) - 5.05705e+00 7.67443e+00 -5.94132e+00 - 7.65906e+00 -3.73936e+00 -4.67639e+00 - -5.93580e+00 -4.66519e+00 3.58727e-01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 7632.526216 68692.736 0.1 - NxN Ewald Elec. + LJ [F] 482861.662656 37663209.687 55.0 - NxN Ewald Elec. + LJ [V&F] 4887.005328 630423.687 0.9 - NxN LJ [F] 23.473376 1056.302 0.0 - NxN LJ [V&F] 0.232224 15.095 0.0 - NxN Ewald Elec. [F] 445169.169728 27155319.353 39.7 - NxN Ewald Elec. [V&F] 4505.844752 378490.959 0.6 - 1,4 nonbonded interactions 85.651713 7708.654 0.0 - Calc Weights 2940.808815 105869.117 0.2 - Spread Q Bspline 62737.254720 125474.509 0.2 - Gather F Bspline 62737.254720 376423.528 0.5 - 3D-FFT 220467.009252 1763736.074 2.6 - Solve PME 374.407488 23962.079 0.0 - Reset In Box 12.213915 36.642 0.0 - CG-CoM 12.272730 36.818 0.0 - Bonds 16.850337 994.170 0.0 - Propers 74.351487 17026.491 0.0 - Impropers 5.100102 1060.821 0.0 - Virial 110.197035 1983.547 0.0 - Stop-CM 0.411705 4.117 0.0 - P-Coupling 98.044605 588.268 0.0 - Calc-Ekin 196.089210 5294.409 0.0 - Lincs 15.750315 945.019 0.0 - Lincs-Mat 83.401668 333.607 0.0 - Constraint-V 979.669593 8817.026 0.0 - Constraint-Vir 96.409278 2313.823 0.0 - Settle 316.056321 116940.839 0.2 - CMAP 2.200044 3740.075 0.0 - Urey-Bradley 59.151183 10824.666 0.0 ------------------------------------------------------------------------------ - Total 68471322.118 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 111770.6 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 9.6%. - The balanceable part of the MD step is 76%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.2%. - Average PME mesh/force load: 0.825 - Part of the total run time spent waiting due to PP/PME imbalance: 3.6 % - -NOTE: 7.2 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 625 0.260 33.577 0.7 - DD comm. load 54 1 444 0.002 0.290 0.0 - DD comm. bounds 54 1 437 0.012 1.611 0.0 - Send X to PME 54 1 50001 0.079 10.178 0.2 - Neighbor search 54 1 626 0.781 100.981 2.2 - Comm. coord. 54 1 49375 2.932 379.045 8.4 - Force 54 1 50001 16.298 2107.164 46.4 - Wait + Comm. F 54 1 50001 3.201 413.929 9.1 - PME mesh * 18 1 50001 16.765 722.540 15.9 - PME wait for PP * 9.243 398.357 8.8 - Wait + Recv. PME F 54 1 50001 1.188 153.589 3.4 - NB X/F buffer ops. 54 1 148751 0.521 67.351 1.5 - Write traj. 54 1 3 0.002 0.195 0.0 - Update 54 1 50001 0.068 8.828 0.2 - Constraints 54 1 50001 0.211 27.333 0.6 - Comm. energies 54 1 5001 0.756 97.786 2.2 - Rest 0.015 1.951 0.0 ------------------------------------------------------------------------------ - Total 26.326 4538.411 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 100002 4.053 174.680 3.8 - PME spread 18 1 50001 3.335 143.714 3.2 - PME gather 18 1 50001 2.881 124.164 2.7 - PME 3D-FFT 18 1 100002 3.727 160.609 3.5 - PME 3D-FFT Comm. 18 1 200004 2.143 92.379 2.0 - PME solve Elec 18 1 50001 0.601 25.892 0.6 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 1895.440 26.326 7199.8 - (ns/day) (hour/ns) -Performance: 328.195 0.073 -Finished mdrun on rank 0 Thu Dec 2 18:15:30 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index 69af73399e..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,85 +0,0 @@ -slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223910]: No such file or directory -slurmstepd: error: Setting TMPDIR to /tmp - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 558 0 --:--:-- --:--:-- --:--:-- 557 - 100 673k 100 673k 0 0 1193k 0 --:--:-- --:--:-- --:--:-- 1193k -slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223910]: No such file or directory -slurmstepd: error: Setting TMPDIR to /tmp - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Great Red Owns Many ACres of Sand' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 9.6%. - The balanceable part of the MD step is 76%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.2%. - Average PME mesh/force load: 0.825 - Part of the total run time spent waiting due to PP/PME imbalance: 3.6 % - -NOTE: 7.2 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - Core t (s) Wall t (s) (%) - Time: 1895.440 26.326 7199.8 - (ns/day) (hour/ns) -Performance: 328.195 0.073 - -GROMACS reminds you: "It Wouldn't Hurt to Wipe Once In a While" (Beavis and Butthead) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index 736d5c7159..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out +++ /dev/null @@ -1,14 +0,0 @@ - -JOB STATISTICS -============== -Job ID: 223910 -Cluster: snellius -User/Group: casparl/casparl -State: COMPLETED (exit code 0) -Nodes: 1 -Cores per node: 72 -CPU Utilized: 00:33:30 -CPU Efficiency: 41.670f 01:20:24 core-walltime -Job Wall-clock time: 00:01:07 -Memory Utilized: 9.10 GB (estimated maximum) -Memory Efficiency: 1.850f 492.19 GB (6.84 GB/core) diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 65c109cf0e..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index 839a6e3095..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,625 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 27797 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn16 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 2812901079 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 52 - fourier-ny = 48 - fourier-nz = 52 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 39534 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Using update groups, nr 6648, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.538 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.428 nm, LJ-14, atoms 48 444 - multi-body bonded interactions: 0.478 nm, CMAP Dih., atoms 63 76 -Minimum cell size due to bonded interactions: 0.525 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 0.673 nm -The maximum allowed number of cells is: X 8 Y 8 Z 8 -Domain decomposition grid 6 x 3 x 3, separate PME ranks 18 -PME domain decomposition: 6 x 3 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Y 1 Z 1 -The initial domain decomposition cell size is: X 1.00 nm Y 1.84 nm Z 2.00 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 1.001 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 0.799 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.80 Y 0.43 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.599 nm - two-body bonded interactions (-rdd) 1.599 nm - multi-body bonded interactions (-rdd) 0.799 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1160 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1160 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.121 nm, rlist 1.321 nm - inner list: updated every 13 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.265 nm, rlist 1.465 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 315 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 19605 Atoms -Atom distribution over 54 domains: av 363 stddev 16 min 336 max 409 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:15:02 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.80587e+02 1.47533e+03 1.03570e+03 6.84219e+01 -3.06157e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29282e+02 8.25218e+03 3.68286e+04 -3.02402e+05 8.98585e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53139e+05 4.91821e+04 -2.03957e+05 -2.03956e+05 2.99249e+02 - Pressure (bar) Constr. rmsd - -6.40955e+01 2.87286e-06 - - -DD step 79 load imb.: force 21.5% pme mesh/force 0.623 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.7 %. - -DD step 9999 vol min/aver 0.554 load imb.: force 6.6% pme mesh/force 0.818 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.01469e+02 1.61162e+03 1.10004e+03 1.02868e+02 -3.02766e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.94203e+02 8.09428e+03 3.74909e+04 -3.03121e+05 9.60609e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53068e+05 4.89077e+04 -2.04161e+05 -2.03856e+05 2.97579e+02 - Pressure (bar) Constr. rmsd - 7.68066e+01 2.68485e-06 - - -DD step 19999 vol min/aver 0.602 load imb.: force 11.8% pme mesh/force 0.795 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.98990e+02 1.57619e+03 1.06468e+03 9.06781e+01 -3.11383e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.02854e+02 8.11904e+03 3.68035e+04 -3.02699e+05 8.79738e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53375e+05 4.92067e+04 -2.04168e+05 -2.03765e+05 2.99398e+02 - Pressure (bar) Constr. rmsd - -2.40740e+02 2.51268e-06 - - -DD step 29999 vol min/aver 0.582 load imb.: force 10.8% pme mesh/force 0.813 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.15115e+02 1.53243e+03 1.07553e+03 9.67470e+01 -3.03466e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.81503e+02 8.21979e+03 3.81069e+04 -3.04282e+05 9.42681e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53614e+05 4.95270e+04 -2.04087e+05 -2.03695e+05 3.01347e+02 - Pressure (bar) Constr. rmsd - 5.16052e+01 2.97010e-06 - - -DD step 39999 vol min/aver 0.577 load imb.: force 6.1% pme mesh/force 0.791 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.20005e+02 1.54310e+03 1.07245e+03 7.97838e+01 -2.94557e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.37130e+02 8.21632e+03 3.81179e+04 -3.04219e+05 9.51761e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53575e+05 4.94018e+04 -2.04173e+05 -2.03599e+05 3.00585e+02 - Pressure (bar) Constr. rmsd - -9.32518e+01 2.77679e-06 - - -DD step 49999 vol min/aver 0.618 load imb.: force 6.4% pme mesh/force 0.808 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:15:27 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.27602e+02 1.56258e+03 1.03840e+03 7.77707e+01 -3.04891e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.83501e+02 8.20330e+03 3.80311e+04 -3.04247e+05 8.96722e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53731e+05 4.97636e+04 -2.03967e+05 -2.03531e+05 3.02787e+02 - Pressure (bar) Constr. rmsd - 5.36856e+01 2.29839e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 2.17e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 5.53771e+02 1.56977e+03 1.06292e+03 8.90370e+01 -2.90437e+02 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 4.69369e+02 8.14723e+03 3.79103e+04 -3.03894e+05 9.10142e+02 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.53472e+05 4.93171e+04 -2.04154e+05 -2.03731e+05 3.00070e+02 - Pressure (bar) Constr. rmsd - 2.17419e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 6.01190e+00 5.51912e+00 6.01190e+00 - - Total Virial (kJ/mol) - 1.63909e+04 -6.50154e+00 -7.97458e+00 - -6.54510e+00 1.63827e+04 5.07594e+01 - -8.07690e+00 5.07442e+01 1.65045e+04 - - Pressure (bar) - 6.62284e+00 5.61878e-01 3.02554e-01 - 5.69143e-01 1.10819e+01 -9.77994e+00 - 3.19592e-01 -9.77742e+00 -1.11821e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 7633.994938 68705.954 0.1 - NxN Ewald Elec. + LJ [F] 482580.225152 37641257.562 55.0 - NxN Ewald Elec. + LJ [V&F] 4884.108064 630049.940 0.9 - NxN LJ [F] 13.673440 615.305 0.0 - NxN LJ [V&F] 0.132640 8.622 0.0 - NxN Ewald Elec. [F] 444683.117856 27125670.189 39.6 - NxN Ewald Elec. [V&F] 4500.701568 378058.932 0.6 - 1,4 nonbonded interactions 85.651713 7708.654 0.0 - Calc Weights 2940.808815 105869.117 0.2 - Spread Q Bspline 62737.254720 125474.509 0.2 - Gather F Bspline 62737.254720 376423.528 0.6 - 3D-FFT 220467.009252 1763736.074 2.6 - Solve PME 374.407488 23962.079 0.0 - Reset In Box 12.253125 36.759 0.0 - CG-CoM 12.272730 36.818 0.0 - Bonds 16.850337 994.170 0.0 - Propers 74.351487 17026.491 0.0 - Impropers 5.100102 1060.821 0.0 - Virial 110.197035 1983.547 0.0 - Stop-CM 0.411705 4.117 0.0 - P-Coupling 98.044605 588.268 0.0 - Calc-Ekin 196.089210 5294.409 0.0 - Lincs 15.750315 945.019 0.0 - Lincs-Mat 83.401668 333.607 0.0 - Constraint-V 979.669593 8817.026 0.0 - Constraint-Vir 96.409278 2313.823 0.0 - Settle 316.056321 116940.839 0.2 - CMAP 2.200044 3740.075 0.0 - Urey-Bradley 59.151183 10824.666 0.0 ------------------------------------------------------------------------------ - Total 68418480.920 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 112564.3 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 8.6%. - The balanceable part of the MD step is 77%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 6.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.803 - Part of the total run time spent waiting due to PP/PME imbalance: 4.2 % - -NOTE: 6.7 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 625 0.265 34.265 0.8 - DD comm. load 54 1 624 0.004 0.551 0.0 - DD comm. bounds 54 1 623 0.027 3.520 0.1 - Send X to PME 54 1 50001 0.080 10.375 0.2 - Neighbor search 54 1 626 0.782 101.088 2.3 - Comm. coord. 54 1 49375 2.269 293.312 6.8 - Force 54 1 50001 16.370 2116.461 49.1 - Wait + Comm. F 54 1 50001 2.820 364.623 8.5 - PME mesh * 18 1 50001 16.045 691.493 16.1 - PME wait for PP * 8.617 371.370 8.6 - Wait + Recv. PME F 54 1 50001 0.923 119.307 2.8 - NB X/F buffer ops. 54 1 148751 0.521 67.306 1.6 - Write traj. 54 1 3 0.002 0.235 0.0 - Update 54 1 50001 0.068 8.752 0.2 - Constraints 54 1 50001 0.213 27.521 0.6 - Comm. energies 54 1 5001 0.626 80.987 1.9 - Rest 0.013 1.717 0.0 ------------------------------------------------------------------------------ - Total 24.982 4306.690 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 100002 3.431 147.869 3.4 - PME spread 18 1 50001 3.290 141.796 3.3 - PME gather 18 1 50001 2.891 124.600 2.9 - PME 3D-FFT 18 1 100002 3.745 161.384 3.7 - PME 3D-FFT Comm. 18 1 200004 2.060 88.762 2.1 - PME solve Elec 18 1 50001 0.602 25.964 0.6 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 1798.666 24.982 7199.7 - (ns/day) (hour/ns) -Performance: 345.851 0.069 -Finished mdrun on rank 0 Thu Dec 2 18:15:27 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index a497c5b17d..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,85 +0,0 @@ -slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223909]: No such file or directory -slurmstepd: error: Setting TMPDIR to /tmp - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 171 100 171 0 0 2250 0 --:--:-- --:--:-- --:--:-- 2250 - 100 673k 100 673k 0 0 2071k 0 --:--:-- --:--:-- --:--:-- 2071k -slurmstepd: error: Unable to create TMPDIR [/scratch-local/casparl.223909]: No such file or directory -slurmstepd: error: Setting TMPDIR to /tmp - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.321 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Great Red Owns Many ACres of Sand' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 8.6%. - The balanceable part of the MD step is 77%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 6.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.803 - Part of the total run time spent waiting due to PP/PME imbalance: 4.2 % - -NOTE: 6.7 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You can consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - Core t (s) Wall t (s) (%) - Time: 1798.666 24.982 7199.7 - (ns/day) (hour/ns) -Performance: 345.851 0.069 - -GROMACS reminds you: "I hadn't been aware that there were doors closed to me until I started knocking on them." (Gertrude Elion) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index 91a9b967f6..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out +++ /dev/null @@ -1,15 +0,0 @@ - -JOB STATISTICS -============== -Job ID: 223909 -Cluster: snellius -User/Group: casparl/casparl -State: RUNNING -Nodes: 1 -Cores per node: 72 -CPU Utilized: 00:00:00 -CPU Efficiency: 0.000f 01:18:00 core-walltime -Job Wall-clock time: 00:01:05 -Memory Utilized: 0.00 MB (estimated maximum) -Memory Efficiency: 0.000f 492.19 GB (6.84 GB/core) -WARNING: Efficiency statistics may be misleading for RUNNING jobs. diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 9815681550..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index e1c3d2ca21..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,628 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 32806 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn6 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 1215558636 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 80 - fourier-ny = 80 - fourier-nz = 72 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 141492 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.555 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 - multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 -Minimum cell size due to bonded interactions: 0.542 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 0.694 nm -The maximum allowed number of cells is: X 12 Y 13 Z 11 -Domain decomposition grid 3 x 6 x 3, separate PME ranks 18 -PME domain decomposition: 3 x 6 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 2 Z 1 -The initial domain decomposition cell size is: X 2.99 nm Y 1.58 nm Z 2.66 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.576 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 1.059 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.35 Y 0.67 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.059 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 1773 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 69866 Atoms -Atom distribution over 54 domains: av 1293 stddev 53 min 1249 max 1370 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:15:02 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63927e+03 4.80006e+04 1.36280e+05 -1.11427e+06 3.10536e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.08767e+05 1.76429e+05 -7.32338e+05 -7.32351e+05 2.99940e+02 - Pressure (bar) Constr. rmsd - 9.52886e+02 2.95213e-06 - - -DD step 79 load imb.: force 14.2% pme mesh/force 0.743 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.1 %. - -DD step 9999 vol min/aver 0.634 load imb.: force 8.3% pme mesh/force 0.864 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.80248e+03 7.96663e+03 5.01770e+03 4.78727e+02 -1.30778e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63736e+03 4.81554e+04 1.29717e+05 -1.09796e+06 3.28784e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -8.99201e+05 1.74837e+05 -7.24364e+05 -7.32045e+05 2.97234e+02 - Pressure (bar) Constr. rmsd - -1.14157e+02 3.07617e-06 - - -DD step 19999 vol min/aver 0.632 load imb.: force 5.3% pme mesh/force 0.880 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.76467e+03 8.23338e+03 5.05171e+03 4.64201e+02 -1.30098e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.70600e+03 4.83159e+04 1.30965e+05 -1.10169e+06 3.38569e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01100e+05 1.77152e+05 -7.23948e+05 -7.31748e+05 3.01169e+02 - Pressure (bar) Constr. rmsd - 6.90283e+01 3.39377e-06 - - -DD step 29999 vol min/aver 0.610 load imb.: force 3.7% pme mesh/force 0.871 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.87482e+03 8.10861e+03 4.98239e+03 4.74721e+02 -1.38363e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.57890e+03 4.78983e+04 1.30695e+05 -1.10157e+06 3.33171e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.02006e+05 1.77907e+05 -7.24099e+05 -7.31475e+05 3.02453e+02 - Pressure (bar) Constr. rmsd - -5.70729e+01 3.06856e-06 - - -DD step 39999 vol min/aver 0.631 load imb.: force 4.0% pme mesh/force 0.867 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.89215e+03 8.16170e+03 4.89770e+03 4.63957e+02 -1.38395e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.58587e+03 4.78509e+04 1.30577e+05 -1.09959e+06 3.33235e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00217e+05 1.76700e+05 -7.23517e+05 -7.31122e+05 3.00400e+02 - Pressure (bar) Constr. rmsd - -9.47455e+01 3.12096e-06 - - -DD step 49999 vol min/aver 0.603 load imb.: force 3.0% pme mesh/force 0.859 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:16:16 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.92666e+03 8.07645e+03 4.94294e+03 4.93220e+02 -1.38635e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.61562e+03 4.81025e+04 1.32236e+05 -1.10107e+06 3.33972e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -8.99723e+05 1.75705e+05 -7.24018e+05 -7.30800e+05 2.98709e+02 - Pressure (bar) Constr. rmsd - 6.07318e+01 2.97647e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 2.22e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.82956e+03 8.26422e+03 5.03567e+03 4.99191e+02 -1.35221e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.65225e+03 4.80876e+04 1.31058e+05 -1.10140e+06 3.29136e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01038e+05 1.76435e+05 -7.24603e+05 -7.31588e+05 2.99951e+02 - Pressure (bar) Constr. rmsd - 4.95997e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 9.09473e+00 9.59444e+00 8.09531e+00 - - Total Virial (kJ/mol) - 5.79463e+04 -6.39988e+01 -1.54311e+01 - -6.40539e+01 5.76804e+04 -6.07842e+00 - -1.55897e+01 -6.30373e+00 5.77135e+04 - - Pressure (bar) - 4.31627e+01 4.58693e+00 6.25638e-01 - 4.58956e+00 5.50578e+01 -1.24587e-01 - 6.33039e-01 -1.14074e-01 5.05786e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 26286.874670 236581.872 0.1 - NxN Ewald Elec. + LJ [F] 1706860.553168 133135123.147 55.7 - NxN Ewald Elec. + LJ [V&F] 17276.332816 2228646.933 0.9 - NxN LJ [F] 32.818304 1476.824 0.0 - NxN LJ [V&F] 0.326016 21.191 0.0 - NxN Ewald Elec. [F] 1511849.795792 92222837.543 38.6 - NxN Ewald Elec. [V&F] 15302.290064 1285392.365 0.5 - 1,4 nonbonded interactions 467.059341 42035.341 0.0 - Calc Weights 10480.109598 377283.946 0.2 - Spread Q Bspline 223575.671424 447151.343 0.2 - Gather F Bspline 223575.671424 1341454.029 0.6 - 3D-FFT 866956.338780 6935650.710 2.9 - Solve PME 1920.038400 122882.458 0.1 - Reset In Box 43.666250 130.999 0.0 - CG-CoM 43.736116 131.208 0.0 - Bonds 89.701794 5292.406 0.0 - Propers 390.407808 89403.388 0.0 - Impropers 28.150563 5855.317 0.0 - Virial 361.552296 6507.941 0.0 - Stop-CM 1.467186 14.672 0.0 - P-Coupling 349.399866 2096.399 0.0 - Calc-Ekin 698.799732 18867.593 0.0 - Lincs 88.651773 5319.106 0.0 - Lincs-Mat 487.809756 1951.239 0.0 - Constraint-V 3493.869876 31444.829 0.0 - Constraint-Vir 340.583103 8173.994 0.0 - Settle 1105.522110 409043.181 0.2 - CMAP 11.200224 19040.381 0.0 - Urey-Bradley 323.606472 59219.984 0.0 ------------------------------------------------------------------------------ - Total 239039030.339 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 217012.0 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.8%. - The balanceable part of the MD step is 83%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.8%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.871 - Part of the total run time spent waiting due to PP/PME imbalance: 2.8 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 625 0.630 81.515 0.6 - DD comm. load 54 1 624 0.007 0.950 0.0 - DD comm. bounds 54 1 623 0.067 8.599 0.1 - Send X to PME 54 1 50001 2.477 320.314 2.5 - Neighbor search 54 1 626 2.241 289.778 2.3 - Comm. coord. 54 1 49375 3.634 469.801 3.7 - Force 54 1 50001 54.924 7101.217 55.6 - Wait + Comm. F 54 1 50001 5.860 757.612 5.9 - PME mesh * 18 1 50001 54.102 2331.638 18.3 - PME wait for PP * 19.139 824.826 6.5 - Wait + Recv. PME F 54 1 50001 0.689 89.081 0.7 - NB X/F buffer ops. 54 1 148751 1.105 142.827 1.1 - Write traj. 54 1 3 0.006 0.790 0.0 - Update 54 1 50001 0.223 28.788 0.2 - Constraints 54 1 50001 0.662 85.589 0.7 - Comm. energies 54 1 5001 1.614 208.676 1.6 ------------------------------------------------------------------------------ - Total 74.110 12775.833 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 100002 9.076 391.155 3.1 - PME spread 18 1 50001 10.709 461.550 3.6 - PME gather 18 1 50001 9.625 414.818 3.2 - PME 3D-FFT 18 1 100002 13.650 588.266 4.6 - PME 3D-FFT Comm. 18 1 200004 7.654 329.861 2.6 - PME solve Elec 18 1 50001 3.351 144.407 1.1 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 5335.769 74.110 7199.8 - (ns/day) (hour/ns) -Performance: 116.585 0.206 -Finished mdrun on rank 0 Thu Dec 2 18:16:16 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index a605b1a125..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,76 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 324 0 --:--:-- --:--:-- --:--:-- 324 - 100 2496k 100 2496k 0 0 2860k 0 --:--:-- --:--:-- --:--:-- 2860k - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Protein' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.8%. - The balanceable part of the MD step is 83%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.8%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.871 - Part of the total run time spent waiting due to PP/PME imbalance: 2.8 % - - - Core t (s) Wall t (s) (%) - Time: 5335.769 74.110 7199.8 - (ns/day) (hour/ns) -Performance: 116.585 0.206 - -GROMACS reminds you: "There are two major products that come out of Berkeley: LSD and UNIX. We don't believe this to be a coincidence." (Jeremy Anderson) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 20a19880ab..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index 9a270c20f3..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,619 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 32608 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn25 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 50000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 2500 - bd-fric = 0 - ld-seed = 1215558636 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 25000 - nstvout = 0 - nstfout = 0 - nstlog = 10000 - nstcalcenergy = 100 - nstenergy = 10000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 80 - fourier-ny = 80 - fourier-nz = 72 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 141492 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Using update groups, nr 23873, average size 2.9 atoms, max. radius 0.139 nm -Minimum cell size due to atom displacement: 0.555 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.431 nm, LJ-14, atoms 1457 1465 - multi-body bonded interactions: 0.492 nm, CMAP Dih., atoms 398 407 -Minimum cell size due to bonded interactions: 0.542 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 0.694 nm -The maximum allowed number of cells is: X 12 Y 13 Z 11 -Domain decomposition grid 3 x 6 x 3, separate PME ranks 18 -PME domain decomposition: 3 x 6 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 2 Z 1 -The initial domain decomposition cell size is: X 2.99 nm Y 1.58 nm Z 2.66 nm - -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.576 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Y 2 Z 2 -The minimum size for domain decomposition cells is 1.059 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.35 Y 0.67 Z 0.40 -The maximum allowed distance for atom groups involved in interactions is: - non-bonded interactions 1.600 nm - two-body bonded interactions (-rdd) 1.600 nm - multi-body bonded interactions (-rdd) 1.059 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 13 steps, buffer 0.003 nm, rlist 1.203 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 13 steps, buffer 0.052 nm, rlist 1.252 nm - -Initializing LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and H. Bekker and H. J. C. Berendsen and J. G. E. M. Fraaije -LINCS: A Linear Constraint Solver for molecular simulations -J. Comp. Chem. 18 (1997) pp. 1463-1472 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 1773 - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 69866 Atoms -Atom distribution over 54 domains: av 1293 stddev 53 min 1249 max 1370 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:15:04 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.86960e+03 8.33823e+03 5.11569e+03 5.45249e+02 -1.38740e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.63927e+03 4.80006e+04 1.36280e+05 -1.11427e+06 3.10536e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.08767e+05 1.76429e+05 -7.32338e+05 -7.32351e+05 2.99940e+02 - Pressure (bar) Constr. rmsd - 9.52885e+02 2.95307e-06 - - -DD step 79 load imb.: force 13.8% pme mesh/force 0.814 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 2.2 %. - -DD step 9999 vol min/aver 0.690 load imb.: force 6.0% pme mesh/force 0.876 - Step Time - 10000 20.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.64862e+03 8.43109e+03 4.87820e+03 5.48847e+02 -1.28234e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.69497e+03 4.82038e+04 1.29643e+05 -1.09949e+06 3.31522e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00411e+05 1.76213e+05 -7.24198e+05 -7.32060e+05 2.99573e+02 - Pressure (bar) Constr. rmsd - -7.59963e+00 3.01508e-06 - - -DD step 19999 vol min/aver 0.663 load imb.: force 4.4% pme mesh/force 0.892 - Step Time - 20000 40.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.66801e+03 8.44367e+03 5.04850e+03 5.06773e+02 -1.32507e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.62169e+03 4.81526e+04 1.30521e+05 -1.10096e+06 3.35675e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00969e+05 1.76945e+05 -7.24023e+05 -7.31727e+05 3.00818e+02 - Pressure (bar) Constr. rmsd - -3.59012e+01 3.09068e-06 - - -DD step 29999 vol min/aver 0.660 load imb.: force 2.8% pme mesh/force 0.847 - Step Time - 30000 60.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.70221e+03 8.28204e+03 5.03676e+03 5.19212e+02 -1.35277e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.65353e+03 4.81175e+04 1.31788e+05 -1.10227e+06 3.36810e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.01153e+05 1.76951e+05 -7.24202e+05 -7.31429e+05 3.00827e+02 - Pressure (bar) Constr. rmsd - 1.03728e+02 3.04819e-06 - - -DD step 39999 vol min/aver 0.669 load imb.: force 4.5% pme mesh/force 0.861 - Step Time - 40000 80.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.69995e+03 8.28660e+03 5.06439e+03 5.12018e+02 -1.43300e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.59725e+03 4.77448e+04 1.29393e+05 -1.09908e+06 3.32046e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00894e+05 1.76739e+05 -7.24155e+05 -7.31135e+05 3.00467e+02 - Pressure (bar) Constr. rmsd - -9.39011e+01 3.11552e-06 - - -DD step 49999 vol min/aver 0.701 load imb.: force 4.0% pme mesh/force 0.884 - Step Time - 50000 100.00000 - -Writing checkpoint, step 50000 at Thu Dec 2 18:16:19 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.75324e+03 8.24590e+03 5.02647e+03 5.11778e+02 -1.32893e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.64064e+03 4.78482e+04 1.31904e+05 -1.10105e+06 3.28677e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00158e+05 1.76439e+05 -7.23719e+05 -7.30827e+05 2.99956e+02 - Pressure (bar) Constr. rmsd - 1.07149e+02 3.16375e-06 - - -Energy conservation over simulation part #1 of length 100 ns, time 0 to 100 ns - Conserved energy drift: 2.18e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 50001 steps using 501 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 2.83030e+03 8.28582e+03 5.03319e+03 5.02357e+02 -1.34804e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 2.64005e+03 4.80386e+04 1.31005e+05 -1.10124e+06 3.29672e+03 - Potential Kinetic En. Total Energy Conserved En. Temperature - -9.00961e+05 1.76456e+05 -7.24505e+05 -7.31583e+05 2.99986e+02 - Pressure (bar) Constr. rmsd - 4.84113e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 9.09539e+00 9.59514e+00 8.09590e+00 - - Total Virial (kJ/mol) - 5.76595e+04 5.25990e+01 5.85692e+01 - 5.25122e+01 5.81270e+04 -2.80024e+00 - 5.84672e+01 -2.68113e+00 5.76504e+04 - - Pressure (bar) - 5.72752e+01 -6.73286e-01 -3.98950e+00 - -6.69235e-01 3.38460e+01 3.25426e-01 - -3.98477e+00 3.19837e-01 5.41127e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 26249.117500 236242.057 0.1 - NxN Ewald Elec. + LJ [F] 1708824.340256 133288298.540 55.8 - NxN Ewald Elec. + LJ [V&F] 17295.039440 2231060.088 0.9 - NxN LJ [F] 25.713696 1157.116 0.0 - NxN LJ [V&F] 0.249824 16.239 0.0 - NxN Ewald Elec. [F] 1509396.882144 92073209.811 38.5 - NxN Ewald Elec. [V&F] 15276.930448 1283262.158 0.5 - 1,4 nonbonded interactions 467.059341 42035.341 0.0 - Calc Weights 10480.109598 377283.946 0.2 - Spread Q Bspline 223575.671424 447151.343 0.2 - Gather F Bspline 223575.671424 1341454.029 0.6 - 3D-FFT 866956.338780 6935650.710 2.9 - Solve PME 1920.038400 122882.458 0.1 - Reset In Box 43.666250 130.999 0.0 - CG-CoM 43.736116 131.208 0.0 - Bonds 89.701794 5292.406 0.0 - Propers 390.407808 89403.388 0.0 - Impropers 28.150563 5855.317 0.0 - Virial 361.552296 6507.941 0.0 - Stop-CM 1.467186 14.672 0.0 - P-Coupling 349.399866 2096.399 0.0 - Calc-Ekin 698.799732 18867.593 0.0 - Lincs 88.651773 5319.106 0.0 - Lincs-Mat 487.809756 1951.239 0.0 - Constraint-V 3493.869876 31444.829 0.0 - Constraint-Vir 340.583103 8173.994 0.0 - Settle 1105.522110 409043.181 0.2 - CMAP 11.200224 19040.381 0.0 - Urey-Bradley 323.606472 59219.984 0.0 ------------------------------------------------------------------------------ - Total 239042196.472 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 217052.3 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.3%. - The balanceable part of the MD step is 83%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.885 - Part of the total run time spent waiting due to PP/PME imbalance: 2.5 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 625 0.734 94.872 0.7 - DD comm. load 54 1 624 0.006 0.814 0.0 - DD comm. bounds 54 1 623 0.042 5.423 0.0 - Send X to PME 54 1 50001 2.382 307.945 2.4 - Neighbor search 54 1 626 2.248 290.594 2.3 - Comm. coord. 54 1 49375 3.270 422.797 3.3 - Force 54 1 50001 55.359 7157.472 55.7 - Wait + Comm. F 54 1 50001 5.288 683.663 5.3 - PME mesh * 18 1 50001 55.022 2371.293 18.4 - PME wait for PP * 18.678 804.994 6.3 - Wait + Recv. PME F 54 1 50001 1.775 229.543 1.8 - NB X/F buffer ops. 54 1 148751 1.107 143.074 1.1 - Write traj. 54 1 3 0.005 0.698 0.0 - Update 54 1 50001 0.225 29.039 0.2 - Constraints 54 1 50001 0.671 86.722 0.7 - Comm. energies 54 1 5001 1.482 191.666 1.5 ------------------------------------------------------------------------------ - Total 74.570 12855.043 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 100002 8.975 386.807 3.0 - PME spread 18 1 50001 10.823 466.428 3.6 - PME gather 18 1 50001 9.802 422.457 3.3 - PME 3D-FFT 18 1 100002 13.663 588.837 4.6 - PME 3D-FFT Comm. 18 1 200004 8.357 360.158 2.8 - PME solve Elec 18 1 50001 3.363 144.940 1.1 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 5368.855 74.570 7199.8 - (ns/day) (hour/ns) -Performance: 115.867 0.207 -Finished mdrun on rank 0 Thu Dec 2 18:16:19 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index e1ab6ff793..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,76 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 189 0 189 0 0 331 0 --:--:-- --:--:-- --:--:-- 331 - 100 2496k 100 2496k 0 0 2906k 0 --:--:-- --:--:-- --:--:-- 2906k - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 1.2 to 1.322 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Protein' -50000 steps, 100.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 5.3%. - The balanceable part of the MD step is 83%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Y 0 % Z 0 % - Average PME mesh/force load: 0.885 - Part of the total run time spent waiting due to PP/PME imbalance: 2.5 % - - - Core t (s) Wall t (s) (%) - Time: 5368.855 74.570 7199.8 - (ns/day) (hour/ns) -Performance: 115.867 0.207 - -GROMACS reminds you: "Why add prime numbers? Prime numbers are made to be multiplied." (Lev Landau) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index bdae4d4a7f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Glutamine-Binding-Protein/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index fb53ff1dc6..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,611 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 159637 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn14 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1271384452 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 160 - fourier-ny = 280 - fourier-nz = 208 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 1 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 2.9207e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.808 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 - multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 -Minimum cell size due to bonded interactions: 0.548 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.010 nm -The maximum allowed number of cells is: X 18 Y 31 Z 23 -Domain decomposition grid 1 x 18 x 3, separate PME ranks 18 -PME domain decomposition: 1 x 18 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: Y 1 Z 1 -The initial domain decomposition cell size is: Y 1.78 nm Z 8.02 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.778 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: Y 1 Z 1 -The minimum size for domain decomposition cells is 1.331 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: Y 0.75 Z 0.17 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.331 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1165 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm - inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm - inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 165440 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 1403180 Atoms -Atom distribution over 54 domains: av 25984 stddev 350 min 25378 max 26590 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:08:31 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36790e+05 6.73802e+05 3.13008e+05 1.00469e+04 -1.64137e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.50522e+04 -6.85144e+05 1.84028e+06 -1.81446e+07 6.45446e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57126e+07 3.64375e+06 -1.20689e+07 -1.20689e+07 3.00094e+02 - Pressure (bar) Constr. rmsd - -1.17388e+01 6.01838e-06 - - -DD step 99 load imb.: force 12.0% pme mesh/force 0.935 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 9.7 %. -step 1000: timed with pme grid 160 280 208, coulomb cutoff 1.200: 7464.6 M-cycles -step 1200: timed with pme grid 144 256 192, coulomb cutoff 1.264: 7617.9 M-cycles -step 1400: timed with pme grid 128 224 192, coulomb cutoff 1.429: 9413.8 M-cycles -step 1600: timed with pme grid 144 240 192, coulomb cutoff 1.333: 8297.3 M-cycles -step 1800: timed with pme grid 144 256 192, coulomb cutoff 1.264: 6394.2 M-cycles -step 2000: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5746.0 M-cycles -step 2000 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 54 domains: av 25984 stddev 351 min 25391 max 26598 -step 2200: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5900.9 M-cycles -step 2400: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5489.7 M-cycles -step 2600: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5515.2 M-cycles -step 2800: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5969.7 M-cycles -step 3000: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5856.1 M-cycles -step 3200: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5465.1 M-cycles -step 3400: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5421.1 M-cycles - optimal pme grid 160 280 208, coulomb cutoff 1.200 - -DD step 4999 load imb.: force 11.6% pme mesh/force 0.921 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36456e+05 6.73680e+05 3.12492e+05 1.02422e+04 -1.65472e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46464e+04 -6.84806e+05 1.83717e+06 -1.81395e+07 6.46199e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57116e+07 3.64016e+06 -1.20714e+07 -1.20637e+07 2.99798e+02 - Pressure (bar) Constr. rmsd - -6.62652e+00 6.03927e-06 - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 7541 15.08200 - -Writing checkpoint, step 7541 at Thu Dec 2 18:12:53 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36091e+05 6.75164e+05 3.13339e+05 1.02627e+04 -1.68034e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.47041e+04 -6.85268e+05 1.84602e+06 -1.81536e+07 6.43923e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57157e+07 3.64411e+06 -1.20715e+07 -1.20613e+07 3.00123e+02 - Pressure (bar) Constr. rmsd - 1.63546e+01 6.04496e-06 - - -Energy conservation over simulation part #1 of length 15.082 ns, time 0 to 15.082 ns - Conserved energy drift: 3.60e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 7542 steps using 76 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36417e+05 6.73535e+05 3.12615e+05 1.01196e+04 -1.65712e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46203e+04 -6.83898e+05 1.84134e+06 -1.81445e+07 6.17732e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57145e+07 3.64295e+06 -1.20715e+07 -1.20657e+07 3.00028e+02 - Pressure (bar) Constr. rmsd - -9.27066e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 1.82000e+01 3.20000e+01 2.40763e+01 - - Total Virial (kJ/mol) - 1.21351e+06 -3.79652e+02 7.06053e+02 - -3.78949e+02 1.21094e+06 4.70636e+02 - 7.06477e+02 4.65587e+02 1.23024e+06 - - Pressure (bar) - -1.59487e+01 1.24006e+00 -2.41099e+00 - 1.23839e+00 -8.67431e+00 -9.54881e-01 - -2.41199e+00 -9.42925e-01 -3.18900e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 61304.272320 551738.451 0.1 - NxN Ewald Elec. + LJ [F] 6025275.439488 469971484.280 62.4 - NxN Ewald Elec. + LJ [V&F] 62102.929088 8011277.852 1.1 - NxN LJ [F] 6.345504 285.548 0.0 - NxN LJ [V&F] 0.064096 4.166 0.0 - NxN Ewald Elec. [F] 3869942.886080 236066516.051 31.3 - NxN Ewald Elec. [V&F] 39887.753216 3350571.270 0.4 - 1,4 nonbonded interactions 5582.558232 502430.241 0.1 - Calc Weights 31748.350680 1142940.624 0.2 - Spread Q Bspline 677298.147840 1354596.296 0.2 - Gather F Bspline 677298.147840 4063788.887 0.5 - 3D-FFT 3089695.510248 24717564.082 3.3 - Solve PME 5874.508800 375968.563 0.0 - Reset In Box 103.835320 311.506 0.0 - CG-CoM 106.641680 319.925 0.0 - Bonds 845.805132 49902.503 0.0 - Propers 5999.826924 1373960.366 0.2 - Impropers 84.213972 17516.506 0.0 - Virial 1062.641160 19127.541 0.0 - Stop-CM 2.806360 28.064 0.0 - P-Coupling 1059.400900 6356.405 0.0 - Calc-Ekin 2120.204980 57245.534 0.0 - Lincs 1349.144360 80948.662 0.0 - Lincs-Mat 9023.061504 36092.246 0.0 - Constraint-V 11650.909978 104858.190 0.0 - Constraint-Vir 1032.635684 24783.256 0.0 - Settle 2984.207086 1104156.622 0.1 - CMAP 21.374028 36335.848 0.0 - Urey-Bradley 3991.060476 730364.067 0.1 ------------------------------------------------------------------------------ - Total 753751473.552 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 1443157.7 - av. #atoms communicated per step for LINCS: 2 x 84245.7 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 6.5%. - The balanceable part of the MD step is 67%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.3%. - Average PME mesh/force load: 0.989 - Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 75 15.729 2033.719 4.5 - DD comm. load 54 1 20 0.004 0.455 0.0 - DD comm. bounds 54 1 17 0.016 2.105 0.0 - Send X to PME 54 1 7542 0.984 127.174 0.3 - Neighbor search 54 1 76 4.447 574.920 1.3 - Comm. coord. 54 1 7466 5.030 650.327 1.4 - Force 54 1 7542 186.146 24067.798 53.1 - Wait + Comm. F 54 1 7542 17.334 2241.196 4.9 - PME mesh * 18 1 7542 196.116 8452.316 18.6 - PME wait for PP * 66.993 2887.314 6.4 - Wait + Recv. PME F 54 1 7542 10.253 1325.629 2.9 - NB X/F buffer ops. 54 1 22474 3.115 402.720 0.9 - Write traj. 54 1 3 0.055 7.147 0.0 - Update 54 1 7542 1.430 184.897 0.4 - Constraints 54 1 7542 14.680 1898.042 4.2 - Comm. energies 54 1 756 3.123 403.738 0.9 - Rest 0.770 99.582 0.2 ------------------------------------------------------------------------------ - Total 263.114 45359.265 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 15084 26.929 1160.578 2.6 - PME spread 18 1 7542 54.585 2352.516 5.2 - PME gather 18 1 7542 38.174 1645.238 3.6 - PME 3D-FFT 18 1 15084 54.454 2346.867 5.2 - PME 3D-FFT Comm. 18 1 15084 17.721 763.736 1.7 - PME solve Elec 18 1 7542 4.209 181.402 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 18944.192 263.114 7200.0 - (ns/day) (hour/ns) -Performance: 4.953 4.845 -Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index b5c3eca4e6..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,490 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 1000 0 --:--:-- --:--:-- --:--:-- 1000 - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 36.9M 0 247k 0 0 103k 0 0:06:05 0:00:02 0:06:03 123k 100 36.9M 100 36.9M 0 0 14.6M 0 0:00:02 0:00:02 --:--:-- 17.2M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223857 ON gcn14 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223857.0 ON gcn14 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 60868b664f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index 5c999b184c..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,599 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 30303 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn32 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1271384452 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 160 - fourier-ny = 280 - fourier-nz = 208 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 1 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 5.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 5.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 2.9207e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.808 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.468 nm, LJ-14, atoms 34984 35084 - multi-body bonded interactions: 0.498 nm, CMAP Dih., atoms 4926 4939 -Minimum cell size due to bonded interactions: 0.548 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.20 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.010 nm -The maximum allowed number of cells is: X 18 Y 31 Z 23 -Domain decomposition grid 1 x 18 x 3, separate PME ranks 18 -PME domain decomposition: 1 x 18 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: Y 1 Z 1 -The initial domain decomposition cell size is: Y 1.78 nm Z 8.02 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.778 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: Y 1 Z 1 -The minimum size for domain decomposition cells is 1.331 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: Y 0.75 Z 0.17 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.331 nm - two-body bonded interactions (-rdd) 1.331 nm - multi-body bonded interactions (-rdd) 1.331 nm - atoms separated by up to 5 constraints (-rcon) 1.331 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1165 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1165 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.131 nm, rlist 1.331 nm - inner list: updated every 15 steps, buffer 0.002 nm, rlist 1.202 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.287 nm, rlist 1.487 nm - inner list: updated every 15 steps, buffer 0.059 nm, rlist 1.259 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 165440 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 1403180 Atoms -Atom distribution over 54 domains: av 25984 stddev 350 min 25378 max 26590 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:11:52 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36790e+05 6.73802e+05 3.13008e+05 1.00469e+04 -1.64137e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.50522e+04 -6.85144e+05 1.84028e+06 -1.81446e+07 6.45446e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57126e+07 3.64375e+06 -1.20689e+07 -1.20689e+07 3.00094e+02 - Pressure (bar) Constr. rmsd - -1.17392e+01 6.01828e-06 - - -DD step 99 load imb.: force 24.1% pme mesh/force 0.943 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 18.4 %. -step 1300: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5129.3 M-cycles -step 1500: timed with pme grid 144 256 192, coulomb cutoff 1.264: 5710.8 M-cycles -step 1700: timed with pme grid 128 224 192, coulomb cutoff 1.429: 7320.7 M-cycles -step 1900: timed with pme grid 144 240 192, coulomb cutoff 1.333: 6312.1 M-cycles -step 2100: timed with pme grid 144 256 192, coulomb cutoff 1.264: 5708.3 M-cycles -step 2300: timed with pme grid 160 256 192, coulomb cutoff 1.254: 5591.1 M-cycles -step 2500: timed with pme grid 160 256 200, coulomb cutoff 1.250: 5902.6 M-cycles -step 2700: timed with pme grid 160 280 200, coulomb cutoff 1.204: 5327.9 M-cycles -step 2900: timed with pme grid 160 280 208, coulomb cutoff 1.200: 5207.7 M-cycles - optimal pme grid 160 280 208, coulomb cutoff 1.200 - -DD step 4999 vol min/aver 0.713 load imb.: force 5.9% pme mesh/force 1.280 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.35698e+05 6.72959e+05 3.12993e+05 1.00031e+04 -1.66497e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46542e+04 -6.86512e+05 1.84707e+06 -1.81493e+07 6.47026e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57143e+07 3.64442e+06 -1.20699e+07 -1.20635e+07 3.00149e+02 - Pressure (bar) Constr. rmsd - 2.54258e+00 6.05195e-06 - - -step 6000 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 54 domains: av 25984 stddev 342 min 25267 max 26490 - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 7881 15.76200 - -Writing checkpoint, step 7881 at Thu Dec 2 18:16:31 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.35719e+05 6.72010e+05 3.12936e+05 9.90865e+03 -1.65895e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.49898e+04 -6.85746e+05 1.84552e+06 -1.81471e+07 6.47147e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57136e+07 3.64311e+06 -1.20705e+07 -1.20607e+07 3.00041e+02 - Pressure (bar) Constr. rmsd - 3.31106e+00 6.03381e-06 - - -Energy conservation over simulation part #1 of length 15.762 ns, time 0 to 15.762 ns - Conserved energy drift: 3.73e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 7882 steps using 79 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 1.36329e+05 6.73129e+05 3.12512e+05 1.01169e+04 -1.65650e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 9.46551e+04 -6.85019e+05 1.84132e+06 -1.81424e+07 6.23924e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -1.57135e+07 3.64334e+06 -1.20702e+07 -1.20652e+07 3.00060e+02 - Pressure (bar) Constr. rmsd - -5.93481e+00 0.00000e+00 - - Box-X Box-Y Box-Z - 1.82000e+01 3.20000e+01 2.40757e+01 - - Total Virial (kJ/mol) - 1.21040e+06 -4.47311e+02 -2.15505e+02 - -4.50214e+02 1.20956e+06 -1.52004e+02 - -2.18189e+02 -1.56804e+02 1.23090e+06 - - Pressure (bar) - -8.92600e+00 7.83379e-01 -1.95838e-01 - 7.90255e-01 -4.39123e+00 4.09383e-01 - -1.89480e-01 4.20750e-01 -4.48719e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 63705.124730 573346.123 0.1 - NxN Ewald Elec. + LJ [F] 6261036.203920 488360823.906 62.3 - NxN Ewald Elec. + LJ [V&F] 64169.730352 8277895.215 1.1 - NxN LJ [F] 5.027616 226.243 0.0 - NxN LJ [V&F] 0.050784 3.301 0.0 - NxN Ewald Elec. [F] 4017703.460336 245079911.080 31.3 - NxN Ewald Elec. [V&F] 41178.954000 3459032.136 0.4 - 1,4 nonbonded interactions 5834.224872 525080.238 0.1 - Calc Weights 33179.594280 1194465.394 0.2 - Spread Q Bspline 707831.344640 1415662.689 0.2 - Gather F Bspline 707831.344640 4246988.068 0.5 - 3D-FFT 3265193.939208 26121551.514 3.3 - Solve PME 6176.332800 395285.299 0.1 - Reset In Box 108.044860 324.135 0.0 - CG-CoM 110.851220 332.554 0.0 - Bonds 883.934772 52152.152 0.0 - Propers 6270.304404 1435899.709 0.2 - Impropers 88.010412 18306.166 0.0 - Virial 1110.431900 19987.774 0.0 - Stop-CM 2.806360 28.064 0.0 - P-Coupling 1107.109020 6642.654 0.0 - Calc-Ekin 2215.621220 59821.773 0.0 - Lincs 1410.152836 84609.170 0.0 - Lincs-Mat 9432.170952 37728.684 0.0 - Constraint-V 12175.813592 109582.322 0.0 - Constraint-Vir 1079.024890 25896.597 0.0 - Settle 3118.502640 1153845.977 0.1 - CMAP 22.337588 37973.900 0.0 - Urey-Bradley 4170.980996 763289.522 0.1 ------------------------------------------------------------------------------ - Total 783456692.358 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 1445058.5 - av. #atoms communicated per step for LINCS: 2 x 84603.5 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 4.0%. - The balanceable part of the MD step is 75%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 3.0%. - Average PME mesh/force load: 0.996 - Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 78 16.350 2113.921 4.4 - DD comm. load 54 1 59 0.008 1.050 0.0 - DD comm. bounds 54 1 57 0.120 15.546 0.0 - Send X to PME 54 1 7882 0.993 128.430 0.3 - Neighbor search 54 1 79 4.604 595.233 1.2 - Comm. coord. 54 1 7803 5.057 653.889 1.4 - Force 54 1 7882 192.789 24926.696 51.8 - Wait + Comm. F 54 1 7882 13.527 1748.924 3.6 - PME mesh * 18 1 7882 212.691 9166.640 19.0 - PME wait for PP * 66.478 2865.108 6.0 - Wait + Recv. PME F 54 1 7882 21.853 2825.526 5.9 - NB X/F buffer ops. 54 1 23488 3.439 444.657 0.9 - Write traj. 54 1 3 0.067 8.723 0.0 - Update 54 1 7882 1.661 214.817 0.4 - Constraints 54 1 7882 13.609 1759.565 3.7 - Comm. energies 54 1 790 4.445 574.710 1.2 - Rest 0.651 84.127 0.2 ------------------------------------------------------------------------------ - Total 279.173 48127.751 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 15764 33.553 1446.072 3.0 - PME spread 18 1 7882 56.564 2437.801 5.1 - PME gather 18 1 7882 39.965 1722.426 3.6 - PME 3D-FFT 18 1 15764 56.552 2437.300 5.1 - PME 3D-FFT Comm. 18 1 15764 21.562 929.279 1.9 - PME solve Elec 18 1 7882 4.452 191.883 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 20100.451 279.173 7200.0 - (ns/day) (hour/ns) -Performance: 4.879 4.919 -Finished mdrun on rank 0 Thu Dec 2 18:16:31 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index b89fa6350c..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,490 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 178 100 178 0 0 839 0 --:--:-- --:--:-- --:--:-- 843 - 100 36.9M 100 36.9M 0 0 113M 0 --:--:-- --:--:-- --:--:-- 113M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.331 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223858 ON gcn32 CANCELLED AT 2021-12-02T18:16:31 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223858.0 ON gcn32 CANCELLED AT 2021-12-02T18:16:31 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 5a4a55bcf8..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index c2b7699c9c..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,598 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 182960 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn30 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1993 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 5000 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 1000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 0.9 - coulombtype = PME - coulomb-modifier = Potential-shift - rcoulomb-switch = 0 - rcoulomb = 0.9 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Potential-shift - rvdw-switch = 0 - rvdw = 0.9 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 1e-05 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.683 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 - multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 -Minimum cell size due to bonded interactions: 0.546 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.33 -Will use 48 particle-particle and 24 PME only ranks -This is a guess, check the performance at the end of the log file -Using 24 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 48 cells with a minimum initial size of 0.854 nm -The maximum allowed number of cells is: X 24 Y 18 Z 19 -Domain decomposition grid 24 x 1 x 2, separate PME ranks 24 -PME domain decomposition: 24 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Z 1 -The initial domain decomposition cell size is: X 0.89 nm Z 8.35 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 0.887 nm - atoms separated by up to 5 constraints (-rcon) 0.887 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Z 1 -The minimum size for domain decomposition cells is 0.709 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.80 Z 0.12 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 0.709 nm - atoms separated by up to 5 constraints (-rcon) 0.709 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.288146 nm for Ewald -Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 -Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 - -Generated table with 1005 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm - inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm - inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm - -Using Lorentz-Berthelot Lennard-Jones combination rule - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 48 domains: av 9695 stddev 841 min 6850 max 10973 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:15 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08781e+06 6.67164e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50851e+06 1.23979e+06 -3.26872e+06 -3.26873e+06 2.99959e+02 - Pressure (bar) Constr. rmsd - 1.10152e+02 1.47489e-04 - - -DD step 79 load imb.: force 15.9% pme mesh/force 1.405 -step 480: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1835.1 M-cycles -step 640: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1913.3 M-cycles -step 800: timed with pme grid 160 112 120, coulomb cutoff 1.077: 2126.0 M-cycles -step 960: timed with pme grid 160 120 120, coulomb cutoff 1.044: 1982.4 M-cycles -step 1120: timed with pme grid 160 120 128, coulomb cutoff 1.005: 1935.1 M-cycles -step 1280: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1912.7 M-cycles -step 1440: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1868.1 M-cycles -step 1600: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1857.3 M-cycles -step 1760: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1836.0 M-cycles -step 1920: timed with pme grid 160 120 120, coulomb cutoff 1.044: 1995.7 M-cycles -step 2080: timed with pme grid 160 120 128, coulomb cutoff 1.005: 2015.2 M-cycles -step 2240: timed with pme grid 160 128 128, coulomb cutoff 0.997: 1966.6 M-cycles -step 2400: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1885.5 M-cycles -step 2560: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1881.8 M-cycles -step 2720: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1953.0 M-cycles - optimal pme grid 192 144 144, coulomb cutoff 0.900 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.75790e+04 3.90391e+05 1.74848e+05 5.58954e+03 -6.64046e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29911e+04 -4.24006e+05 2.41757e+05 -5.08052e+06 6.71530e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50085e+06 1.23072e+06 -3.27013e+06 -3.33356e+06 2.97766e+02 - Pressure (bar) Constr. rmsd - -1.97974e+01 1.46273e-04 - - -step 8000 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.0 %. - -DD step 9999 vol min/aver 0.898 load imb.: force 4.0% pme mesh/force 0.921 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:16:12 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.73795e+04 3.88197e+05 1.74676e+05 5.42853e+03 -6.44624e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.31136e+04 -4.24479e+05 2.41298e+05 -5.08041e+06 6.72812e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50396e+06 1.23344e+06 -3.27052e+06 -3.39436e+06 2.98424e+02 - Pressure (bar) Constr. rmsd - -4.86143e+01 1.46405e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.35e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.78220e+04 3.89085e+05 1.74019e+05 5.41519e+03 -6.50464e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28438e+04 -4.24332e+05 2.42196e+05 -5.07819e+06 6.27292e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50492e+06 1.23352e+06 -3.27140e+06 -3.33375e+06 2.98441e+02 - Pressure (bar) Constr. rmsd - -3.66217e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.12573e+01 1.60655e+01 1.66798e+01 - - Total Virial (kJ/mol) - 4.14477e+05 6.29535e+02 -1.01699e+03 - 6.29317e+02 4.13824e+05 8.21626e+02 - -1.01716e+03 8.21519e+02 4.24051e+05 - - Pressure (bar) - -5.73251e+01 -3.15452e+00 2.99901e+00 - -3.15324e+00 -5.34803e+01 -5.08321e+00 - 3.00003e+00 -5.08259e+00 9.40210e-01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 22243.590420 200192.314 0.1 - NxN Ewald Elec. + LJ [F] 2389309.952704 157694456.878 87.7 - NxN Ewald Elec. + LJ [V&F] 24345.503856 2604968.913 1.4 - NxN Ewald Elec. [F] 7829.257344 477584.698 0.3 - NxN Ewald Elec. [V&F] 79.829904 6705.712 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.2 - Calc Weights 13963.366197 502681.183 0.3 - Spread Q Bspline 297885.145536 595770.291 0.3 - Gather F Bspline 297885.145536 1787310.873 1.0 - 3D-FFT 1624836.502078 12998692.017 7.2 - Solve PME 262.335488 16789.471 0.0 - Reset In Box 58.174875 174.525 0.0 - CG-CoM 58.640274 175.921 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.6 - Impropers 58.315831 12129.693 0.0 - Virial 468.026559 8424.478 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4453.921411 267235.285 0.1 - Lincs-Mat 75003.733248 300014.933 0.2 - Constraint-V 8907.842822 80170.585 0.0 - Constraint-Vir 445.793443 10699.043 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.4 ------------------------------------------------------------------------------ - Total 179780803.742 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 612854.8 - av. #atoms communicated per step for LINCS: 2 x 50013.5 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 6.6%. - The balanceable part of the MD step is 67%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % - Average PME mesh/force load: 1.004 - Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 48 MPI ranks doing PP, and -on 24 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 48 1 125 10.692 1228.794 6.0 - DD comm. load 48 1 28 0.003 0.320 0.0 - DD comm. bounds 48 1 26 0.010 1.154 0.0 - Send X to PME 48 1 10001 0.981 112.730 0.6 - Neighbor search 48 1 126 1.705 195.951 1.0 - Comm. coord. 48 1 9875 4.086 469.650 2.3 - Force 48 1 10001 53.552 6154.689 30.0 - Wait + Comm. F 48 1 10001 11.700 1344.633 6.6 - PME mesh * 24 1 10001 73.361 4215.633 20.6 - PME wait for PP * 45.455 2612.037 12.8 - Wait + Recv. PME F 48 1 10001 13.605 1563.628 7.6 - NB X/F buffer ops. 48 1 29751 1.361 156.473 0.8 - Write traj. 48 1 3 0.036 4.096 0.0 - Update 48 1 10001 0.575 66.110 0.3 - Constraints 48 1 10001 16.185 1860.088 9.1 - Comm. energies 48 1 1001 3.825 439.552 2.1 - Rest 0.501 57.584 0.3 ------------------------------------------------------------------------------ - Total 118.816 20483.179 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 24 1 20002 11.883 682.844 3.3 - PME spread 24 1 10001 14.328 823.359 4.0 - PME gather 24 1 10001 10.878 625.113 3.1 - PME 3D-FFT 24 1 20002 15.159 871.128 4.3 - PME 3D-FFT Comm. 24 1 20002 18.832 1082.173 5.3 - PME solve Elec 24 1 10001 2.253 129.446 0.6 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 8554.748 118.816 7200.0 - (ns/day) (hour/ns) -Performance: 14.545 1.650 -Finished mdrun on rank 0 Thu Dec 2 18:16:13 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index abe470e7c4..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,76 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 839 0 --:--:-- --:--:-- --:--:-- 839 - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 15.4M 100 15.4M 0 0 13.6M 0 0:00:01 0:00:01 --:--:-- 21.8M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 2020.4 (single precision) -Note: file tpx version 119, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 6.6%. - The balanceable part of the MD step is 67%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % - Average PME mesh/force load: 1.004 - Part of the total run time spent waiting due to PP/PME imbalance: 0.2 % - - - Core t (s) Wall t (s) (%) - Time: 8554.748 118.816 7200.0 - (ns/day) (hour/ns) -Performance: 14.545 1.650 - -GROMACS reminds you: "Nada e organico, e tudo programado" (Pitty) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index a3d0afa38d..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index 7512fd3e31..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,579 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 165808 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn24 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 1993 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 5000 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 1000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 0.9 - coulombtype = PME - coulomb-modifier = Potential-shift - rcoulomb-switch = 0 - rcoulomb = 0.9 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Potential-shift - rvdw-switch = 0 - rvdw = 0.9 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 1e-05 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.683 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.455 nm, LJ-14, atoms 19131 19272 - multi-body bonded interactions: 0.496 nm, CMAP Dih., atoms 3283 3295 -Minimum cell size due to bonded interactions: 0.546 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.33 -Will use 48 particle-particle and 24 PME only ranks -This is a guess, check the performance at the end of the log file -Using 24 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 48 cells with a minimum initial size of 0.854 nm -The maximum allowed number of cells is: X 24 Y 18 Z 19 -Domain decomposition grid 24 x 1 x 2, separate PME ranks 24 -PME domain decomposition: 24 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Z 1 -The initial domain decomposition cell size is: X 0.89 nm Z 8.35 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 0.887 nm - atoms separated by up to 5 constraints (-rcon) 0.887 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Z 1 -The minimum size for domain decomposition cells is 0.709 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.80 Z 0.12 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.010 nm - two-body bonded interactions (-rdd) 1.010 nm - multi-body bonded interactions (-rdd) 0.709 nm - atoms separated by up to 5 constraints (-rcon) 0.709 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.288146 nm for Ewald -Potential shift: LJ r^-12: -3.541e+00 r^-6: -1.882e+00, Ewald -1.111e-05 -Initialized non-bonded Ewald tables, spacing: 8.85e-04 size: 1018 - -Generated table with 1005 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1005 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 80 steps, buffer 0.110 nm, rlist 1.010 nm - inner list: updated every 16 steps, buffer 0.001 nm, rlist 0.901 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 80 steps, buffer 0.254 nm, rlist 1.154 nm - inner list: updated every 16 steps, buffer 0.060 nm, rlist 0.960 nm - -Using Lorentz-Berthelot Lennard-Jones combination rule - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 48 domains: av 9695 stddev 841 min 6850 max 10973 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:16 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.90461e+04 3.89905e+05 1.74508e+05 5.41080e+03 -6.44379e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33378e+04 -4.25395e+05 2.42220e+05 -5.08781e+06 6.67164e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50851e+06 1.23979e+06 -3.26872e+06 -3.26873e+06 2.99959e+02 - Pressure (bar) Constr. rmsd - 1.10152e+02 1.47489e-04 - - -DD step 79 load imb.: force 11.4% pme mesh/force 0.947 - -step 240 Turning on dynamic load balancing, because the performance loss due to load imbalance is 7.5 %. -step 640: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1101.3 M-cycles -step 800: timed with pme grid 168 128 128, coulomb cutoff 0.978: 1418.9 M-cycles -step 960: timed with pme grid 168 128 144, coulomb cutoff 0.950: 1176.1 M-cycles -step 1120: timed with pme grid 192 144 144, coulomb cutoff 0.900: 1087.7 M-cycles - optimal pme grid 192 144 144, coulomb cutoff 0.900 -step 4800 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 48 domains: av 9695 stddev 817 min 7092 max 10880 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.82573e+04 3.88769e+05 1.74104e+05 5.52658e+03 -6.37116e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29050e+04 -4.23705e+05 2.38258e+05 -5.07671e+06 6.71151e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50185e+06 1.23291e+06 -3.26894e+06 -3.33426e+06 2.98295e+02 - Pressure (bar) Constr. rmsd - -1.22041e+02 1.46034e-04 - - -DD step 9999 load imb.: force 11.5% pme mesh/force 0.936 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:16:10 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.84122e+04 3.90700e+05 1.73145e+05 5.33730e+03 -6.41556e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.29159e+04 -4.24423e+05 2.45498e+05 -5.08470e+06 6.71448e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50238e+06 1.23224e+06 -3.27014e+06 -3.39482e+06 2.98133e+02 - Pressure (bar) Constr. rmsd - -4.67480e+01 1.46251e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.35e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.78370e+04 3.89076e+05 1.74006e+05 5.41599e+03 -6.40315e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.28661e+04 -4.24151e+05 2.42375e+05 -5.08166e+06 6.65783e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.50406e+06 1.23343e+06 -3.27063e+06 -3.33425e+06 2.98421e+02 - Pressure (bar) Constr. rmsd - -3.47051e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.12581e+01 1.60661e+01 1.66804e+01 - - Total Virial (kJ/mol) - 4.15259e+05 4.25748e+02 -6.95335e+02 - 4.25545e+02 4.14377e+05 7.17331e+02 - -6.95537e+02 7.17508e+02 4.21642e+05 - - Pressure (bar) - -6.21934e+01 -2.27902e+00 1.09525e+00 - -2.27783e+00 -5.74159e+01 -5.03444e+00 - 1.09643e+00 -5.03547e+00 1.54940e+01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 21541.141160 193870.270 0.1 - NxN Ewald Elec. + LJ [F] 2278513.181712 150381869.993 86.8 - NxN Ewald Elec. + LJ [V&F] 23233.127712 2485944.665 1.4 - NxN Ewald Elec. [F] 7690.943728 469147.567 0.3 - NxN Ewald Elec. [V&F] 78.519520 6595.640 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.2 - Calc Weights 13963.366197 502681.183 0.3 - Spread Q Bspline 297885.145536 595770.291 0.3 - Gather F Bspline 297885.145536 1787310.873 1.0 - 3D-FFT 1730308.221118 13842465.769 8.0 - Solve PME 274.541568 17570.660 0.0 - Reset In Box 57.709476 173.128 0.0 - CG-CoM 58.640274 175.921 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.6 - Impropers 58.315831 12129.693 0.0 - Virial 468.026559 8424.478 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4454.167574 267250.054 0.2 - Lincs-Mat 74998.419312 299993.677 0.2 - Constraint-V 8908.335148 80175.016 0.0 - Constraint-Vir 445.817486 10699.620 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.4 ------------------------------------------------------------------------------ - Total 173178875.430 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 602886.0 - av. #atoms communicated per step for LINCS: 2 x 50165.2 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 7.6%. - The balanceable part of the MD step is 58%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Average PME mesh/force load: 1.089 - Part of the total run time spent waiting due to PP/PME imbalance: 3.8 % - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 48 MPI ranks doing PP, and -on 24 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 48 1 125 4.855 557.932 2.8 - DD comm. load 48 1 61 0.008 0.970 0.0 - DD comm. bounds 48 1 57 0.076 8.739 0.0 - Send X to PME 48 1 10001 1.071 123.080 0.6 - Neighbor search 48 1 126 1.677 192.705 1.0 - Comm. coord. 48 1 9875 4.089 469.951 2.4 - Force 48 1 10001 51.520 5921.218 30.0 - Wait + Comm. F 48 1 10001 10.598 1218.006 6.2 - PME mesh * 24 1 10001 76.543 4398.508 22.3 - PME wait for PP * 38.042 2186.054 11.1 - Wait + Recv. PME F 48 1 10001 17.725 2037.107 10.3 - NB X/F buffer ops. 48 1 29751 1.371 157.520 0.8 - Write traj. 48 1 3 0.036 4.161 0.0 - Update 48 1 10001 0.589 67.660 0.3 - Constraints 48 1 10001 16.500 1896.312 9.6 - Comm. energies 48 1 1001 4.118 473.294 2.4 - Rest 0.353 40.605 0.2 ------------------------------------------------------------------------------ - Total 114.586 19753.891 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 24 1 20002 12.152 698.333 3.5 - PME spread 24 1 10001 14.523 834.589 4.2 - PME gather 24 1 10001 11.005 632.405 3.2 - PME 3D-FFT 24 1 20002 15.930 915.415 4.6 - PME 3D-FFT Comm. 24 1 20002 20.571 1182.136 6.0 - PME solve Elec 24 1 10001 2.333 134.090 0.7 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 8250.124 114.586 7200.0 - (ns/day) (hour/ns) -Performance: 15.082 1.591 -Finished mdrun on rank 0 Thu Dec 2 18:16:11 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index 195a856659..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,75 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 183 100 183 0 0 835 0 --:--:-- --:--:-- --:--:-- 835 - 0 15.4M 0 0 0 0 0 0 --:--:-- 0:00:01 --:--:-- 0 100 15.4M 100 15.4M 0 0 13.8M 0 0:00:01 0:00:01 --:--:-- 350M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 2020.4 (single precision) -Note: file tpx version 119, software tpx version 122 -Changing nstlist from 10 to 80, rlist from 0.9 to 1.01 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 7.6%. - The balanceable part of the MD step is 58%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 4.4%. - Average PME mesh/force load: 1.089 - Part of the total run time spent waiting due to PP/PME imbalance: 3.8 % - - - Core t (s) Wall t (s) (%) - Time: 8250.124 114.586 7200.0 - (ns/day) (hour/ns) -Performance: 15.082 1.591 - -GROMACS reminds you: "I have not failed. I've just found 10,000 ways that won't work" (Thomas Alva Edison) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 3fe8b744f1..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerSmallerPL/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index eec9972db7..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,601 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 168932 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn14 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3388306649 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.800 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 - multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 -Minimum cell size due to bonded interactions: 0.551 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.23 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.000 nm -The maximum allowed number of cells is: X 21 Y 16 Z 16 -Domain decomposition grid 18 x 1 x 3, separate PME ranks 18 -PME domain decomposition: 18 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Z 1 -The initial domain decomposition cell size is: X 1.19 nm Z 5.59 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.186 nm - atoms separated by up to 5 constraints (-rcon) 1.186 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Z 2 -The minimum size for domain decomposition cells is 0.869 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.73 Z 0.16 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 0.869 nm - atoms separated by up to 5 constraints (-rcon) 0.869 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1153 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm - inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 54 domains: av 8618 stddev 1933 min 4933 max 11410 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:15 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.80213e+04 3.88660e+05 1.74053e+05 5.44656e+03 -6.22570e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03912e+06 2.24918e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.55824e+06 1.23097e+06 -3.32727e+06 -3.32726e+06 2.97824e+02 - Pressure (bar) Constr. rmsd - -7.34876e+01 1.46228e-04 - - -DD step 99 load imb.: force 42.8% pme mesh/force 0.533 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 26.5 %. -step 1100: timed with pme grid 192 144 144, coulomb cutoff 1.200: 3690.6 M-cycles -step 1300: timed with pme grid 168 128 128, coulomb cutoff 1.309: 4118.7 M-cycles -step 1500: timed with pme grid 160 112 120, coulomb cutoff 1.441: 4575.7 M-cycles -step 1700: timed with pme grid 160 120 120, coulomb cutoff 1.396: 4412.8 M-cycles -step 1900: timed with pme grid 160 120 128, coulomb cutoff 1.345: 4215.6 M-cycles -step 2000 Turning off dynamic load balancing, because it is degrading performance. -Atom distribution over 54 domains: av 8618 stddev 1921 min 4870 max 11343 -step 2100: timed with pme grid 160 128 128, coulomb cutoff 1.335: 4646.7 M-cycles -step 2300: timed with pme grid 168 128 128, coulomb cutoff 1.309: 4397.3 M-cycles -step 2500: timed with pme grid 168 128 144, coulomb cutoff 1.271: 4248.4 M-cycles -step 2700: timed with pme grid 192 144 144, coulomb cutoff 1.200: 4049.4 M-cycles - optimal pme grid 192 144 144, coulomb cutoff 1.200 - -DD step 4999 load imb.: force 42.6% pme mesh/force 0.527 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.74493e+04 3.87763e+05 1.73985e+05 5.41261e+03 -6.27618e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.30312e+04 -4.23613e+05 1.92681e+05 -5.04456e+06 2.24771e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56165e+06 1.23290e+06 -3.32875e+06 -3.38679e+06 2.98291e+02 - Pressure (bar) Constr. rmsd - -2.42775e+01 1.46369e-04 - - -DD step 9999 load imb.: force 41.3% pme mesh/force 0.519 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:17:23 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.72216e+04 3.87637e+05 1.74122e+05 5.34014e+03 -6.48138e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.32315e+04 -4.23686e+05 1.86582e+05 -5.03805e+06 2.22169e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56186e+06 1.23472e+06 -3.32714e+06 -3.44634e+06 2.98733e+02 - Pressure (bar) Constr. rmsd - -1.05809e+02 1.46322e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.28e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.74730e+04 3.87809e+05 1.74003e+05 5.39669e+03 -6.31780e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.30326e+04 -4.24100e+05 1.91154e+05 -5.04183e+06 2.15101e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56187e+06 1.23355e+06 -3.32832e+06 -3.38682e+06 2.98448e+02 - Pressure (bar) Constr. rmsd - -5.70554e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.13203e+01 1.61131e+01 1.67292e+01 - - Total Virial (kJ/mol) - 4.18604e+05 1.21689e+03 -1.31325e+02 - 1.21683e+03 4.19735e+05 -3.13848e+01 - -1.31099e+02 -3.16173e+01 4.24815e+05 - - Pressure (bar) - -7.98094e+01 -6.57823e+00 -2.52786e+00 - -6.57790e+00 -8.66248e+01 -5.84662e-01 - -2.52916e+00 -5.83317e-01 -4.73200e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 24742.787714 222685.089 0.1 - NxN Ewald Elec. + LJ [F] 4269642.292080 333032098.782 92.5 - NxN Ewald Elec. + LJ [V&F] 43542.416240 5616971.695 1.6 - NxN LJ [F] 15.336288 690.133 0.0 - NxN LJ [V&F] 0.154912 10.069 0.0 - NxN Ewald Elec. [F] 36522.219888 2227855.413 0.6 - NxN Ewald Elec. [V&F] 372.344144 31276.908 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.1 - Calc Weights 13963.366197 502681.183 0.1 - Spread Q Bspline 297885.145536 595770.291 0.2 - Gather F Bspline 297885.145536 1787310.873 0.5 - 3D-FFT 1656167.625438 13249341.004 3.7 - Solve PME 266.062848 17028.022 0.0 - Reset In Box 46.074501 138.224 0.0 - CG-CoM 47.005299 141.016 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.3 - Impropers 58.315831 12129.693 0.0 - Virial 468.296829 8429.343 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4382.076384 262924.583 0.1 - Lincs-Mat 73981.604424 295926.418 0.1 - Constraint-V 8764.152768 78877.375 0.0 - Constraint-Vir 438.602184 10526.452 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.2 ------------------------------------------------------------------------------ - Total 360169439.497 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 701317.1 - av. #atoms communicated per step for LINCS: 2 x 41464.7 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 16.4%. - The balanceable part of the MD step is 53%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 8.6%. - Average PME mesh/force load: 0.817 - Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % - -NOTE: 8.6 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 100 10.896 1408.739 4.3 - DD comm. load 54 1 21 0.001 0.124 0.0 - DD comm. bounds 54 1 17 0.005 0.661 0.0 - Send X to PME 54 1 10001 0.975 126.023 0.4 - Neighbor search 54 1 101 1.718 222.104 0.7 - Comm. coord. 54 1 9900 5.299 685.111 2.1 - Force 54 1 10001 98.195 12696.168 38.8 - Wait + Comm. F 54 1 10001 28.948 3742.830 11.4 - PME mesh * 18 1 10001 85.889 3701.691 11.3 - PME wait for PP * 103.930 4479.228 13.7 - Wait + Recv. PME F 54 1 10001 5.195 671.671 2.1 - NB X/F buffer ops. 54 1 29801 1.150 148.714 0.5 - Write traj. 54 1 3 0.037 4.818 0.0 - Update 54 1 10001 0.433 56.006 0.2 - Constraints 54 1 10001 33.489 4329.965 13.2 - Comm. energies 54 1 1001 3.081 398.317 1.2 - Rest 0.400 51.692 0.2 ------------------------------------------------------------------------------ - Total 189.821 32723.924 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 20002 16.327 703.652 2.2 - PME spread 18 1 10001 21.709 935.635 2.9 - PME gather 18 1 10001 14.209 612.391 1.9 - PME 3D-FFT 18 1 20002 19.553 842.707 2.6 - PME 3D-FFT Comm. 18 1 20002 11.230 484.007 1.5 - PME solve Elec 18 1 10001 2.829 121.922 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 13667.071 189.821 7200.0 - (ns/day) (hour/ns) -Performance: 9.104 2.636 -Finished mdrun on rank 0 Thu Dec 2 18:17:25 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index 9c792563f8..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 773 0 --:--:-- --:--:-- --:--:-- 773 - 0 15.5M 0 22877 0 0 22319 0 0:12:08 0:00:01 0:12:07 22319 100 15.5M 100 15.5M 0 0 14.5M 0 0:00:01 0:00:01 --:--:-- 377M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 16.4%. - The balanceable part of the MD step is 53%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 8.6%. - Average PME mesh/force load: 0.817 - Part of the total run time spent waiting due to PP/PME imbalance: 3.0 % - -NOTE: 8.6 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - Core t (s) Wall t (s) (%) - Time: 13667.071 189.821 7200.0 - (ns/day) (hour/ns) -Performance: 9.104 2.636 - -GROMACS reminds you: "The physical chemists never use their eyes and are most lamentably lacking in chemical culture. It is essential to cast out from our midst, root and branch, this physical element and return to our laboratories." (Henry Edward Armstrong) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 22a6eaa5bf..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index ebd22e42aa..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,580 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 28245 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn7 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3388306649 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 192 - fourier-ny = 144 - fourier-nz = 144 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Isotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 4.50000e-05, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 4.50000e-05, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 1.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 1.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 994219 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.800 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.470 nm, LJ-14, atoms 12659 12766 - multi-body bonded interactions: 0.501 nm, CMAP Dih., atoms 3307 3316 -Minimum cell size due to bonded interactions: 0.551 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.343 nm -Estimated maximum distance required for P-LINCS: 0.343 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.23 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.000 nm -The maximum allowed number of cells is: X 21 Y 16 Z 16 -Domain decomposition grid 18 x 1 x 3, separate PME ranks 18 -PME domain decomposition: 18 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 2 Z 1 -The initial domain decomposition cell size is: X 1.19 nm Z 5.59 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 1.186 nm - atoms separated by up to 5 constraints (-rcon) 1.186 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 2 Z 2 -The minimum size for domain decomposition cells is 0.869 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.73 Z 0.16 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.307 nm - two-body bonded interactions (-rdd) 1.307 nm - multi-body bonded interactions (-rdd) 0.869 nm - atoms separated by up to 5 constraints (-rcon) 0.869 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.000 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1153 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1153 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.107 nm, rlist 1.307 nm - inner list: updated every 20 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.266 nm, rlist 1.466 nm - inner list: updated every 20 steps, buffer 0.076 nm, rlist 1.276 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 401975 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration -309087 constraints are involved in constraint triangles, -will apply an additional matrix expansion of order 4 for couplings -between constraints inside triangles - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 465399 Atoms -Atom distribution over 54 domains: av 8618 stddev 1933 min 4933 max 11410 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:14:46 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.80213e+04 3.88660e+05 1.74053e+05 5.44656e+03 -6.22570e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.26013e+04 -4.23750e+05 1.89582e+05 -5.03912e+06 2.24918e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.55824e+06 1.23097e+06 -3.32727e+06 -3.32726e+06 2.97824e+02 - Pressure (bar) Constr. rmsd - -7.34876e+01 1.46229e-04 - - -DD step 99 load imb.: force 46.5% pme mesh/force 0.588 - -step 300 Turning on dynamic load balancing, because the performance loss due to load imbalance is 27.8 %. - -DD step 4999 vol min/aver 0.617 load imb.: force 4.0% pme mesh/force 0.745 - Step Time - 5000 10.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.75075e+04 3.88646e+05 1.73384e+05 5.55497e+03 -6.24403e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.32220e+04 -4.23166e+05 1.91107e+05 -5.04100e+06 2.23789e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.55861e+06 1.23017e+06 -3.32844e+06 -3.38676e+06 2.97631e+02 - Pressure (bar) Constr. rmsd - -5.86661e+01 1.46233e-04 - - -DD step 9999 vol min/aver 0.600 load imb.: force 4.6% pme mesh/force 0.717 - Step Time - 10000 20.00000 - -Writing checkpoint, step 10000 at Thu Dec 2 18:17:02 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.74441e+04 3.88585e+05 1.73903e+05 5.34378e+03 -6.33217e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.33966e+04 -4.24020e+05 1.90657e+05 -5.04738e+06 2.23197e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56608e+06 1.23612e+06 -3.32996e+06 -3.44647e+06 2.99072e+02 - Pressure (bar) Constr. rmsd - 3.21707e+01 1.46472e-04 - - -Energy conservation over simulation part #1 of length 20 ns, time 0 to 20 ns - Conserved energy drift: -1.28e-02 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 10001 steps using 101 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 7.75578e+04 3.88418e+05 1.73924e+05 5.42636e+03 -6.26661e+03 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 5.30356e+04 -4.24168e+05 1.91192e+05 -5.04406e+06 2.23664e+04 - Potential Kinetic En. Total Energy Conserved En. Temperature - -4.56257e+06 1.23374e+06 -3.32883e+06 -3.38682e+06 2.98495e+02 - Pressure (bar) Constr. rmsd - -5.90451e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 2.13176e+01 1.61110e+01 1.67270e+01 - - Total Virial (kJ/mol) - 4.20897e+05 7.50293e+02 4.04994e+02 - 7.50224e+02 4.18767e+05 -2.99676e+02 - 4.05193e+02 -2.99781e+02 4.24709e+05 - - Pressure (bar) - -9.35618e+01 -3.83297e+00 -5.77337e+00 - -3.83257e+00 -7.98386e+01 -8.05210e-02 - -5.77453e+00 -7.99209e-02 -3.73511e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 23987.766492 215889.898 0.1 - NxN Ewald Elec. + LJ [F] 4122511.943616 321555931.602 92.1 - NxN Ewald Elec. + LJ [V&F] 42058.163968 5425503.152 1.6 - NxN LJ [F] 14.091264 634.107 0.0 - NxN LJ [V&F] 0.142336 9.252 0.0 - NxN Ewald Elec. [F] 36149.721696 2205133.023 0.6 - NxN Ewald Elec. [V&F] 368.818944 30980.791 0.0 - 1,4 nonbonded interactions 4142.834242 372855.082 0.1 - Calc Weights 13963.366197 502681.183 0.1 - Spread Q Bspline 297885.145536 595770.291 0.2 - Gather F Bspline 297885.145536 1787310.873 0.5 - 3D-FFT 1745964.959038 13967719.672 4.0 - Solve PME 276.507648 17696.489 0.0 - Reset In Box 46.539900 139.620 0.0 - CG-CoM 47.005299 141.016 0.0 - Bonds 624.032397 36817.911 0.0 - Propers 4471.577113 1023991.159 0.3 - Impropers 58.315831 12129.693 0.0 - Virial 468.296829 8429.343 0.0 - Stop-CM 1.396197 13.962 0.0 - P-Coupling 465.864399 2795.186 0.0 - Calc-Ekin 931.728798 25156.678 0.0 - Lincs 4378.599710 262715.983 0.1 - Lincs-Mat 73853.906280 295415.625 0.1 - Constraint-V 8757.199420 78814.795 0.0 - Constraint-Vir 438.253910 10518.094 0.0 - CMAP 14.171417 24091.409 0.0 - Urey-Bradley 3994.019362 730905.543 0.2 ------------------------------------------------------------------------------ - Total 349190191.433 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 697502.5 - av. #atoms communicated per step for LINCS: 2 x 42015.4 - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.7%. - The balanceable part of the MD step is 78%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 3.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % - Average PME mesh/force load: 0.709 - Part of the total run time spent waiting due to PP/PME imbalance: 6.1 % - -NOTE: 6.1 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 100 1.227 158.639 0.7 - DD comm. load 54 1 99 0.009 1.173 0.0 - DD comm. bounds 54 1 98 0.034 4.388 0.0 - Send X to PME 54 1 10001 1.932 249.817 1.1 - Neighbor search 54 1 101 1.669 215.775 0.9 - Comm. coord. 54 1 9900 2.668 344.950 1.5 - Force 54 1 10001 96.730 12506.686 53.1 - Wait + Comm. F 54 1 10001 9.570 1237.415 5.3 - PME mesh * 18 1 10001 76.681 3304.818 14.0 - PME wait for PP * 60.027 2587.069 11.0 - Wait + Recv. PME F 54 1 10001 1.978 255.708 1.1 - NB X/F buffer ops. 54 1 29801 1.259 162.740 0.7 - Write traj. 54 1 3 0.031 3.993 0.0 - Update 54 1 10001 0.485 62.745 0.3 - Constraints 54 1 10001 16.807 2173.026 9.2 - Comm. energies 54 1 1001 1.970 254.665 1.1 - Rest 0.341 44.127 0.2 ------------------------------------------------------------------------------ - Total 136.709 23567.797 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 20002 9.347 402.850 1.7 - PME spread 18 1 10001 20.925 901.820 3.8 - PME gather 18 1 10001 14.876 641.152 2.7 - PME 3D-FFT 18 1 20002 21.426 923.440 3.9 - PME 3D-FFT Comm. 18 1 20002 7.045 303.643 1.3 - PME solve Elec 18 1 10001 3.030 130.595 0.6 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 9843.044 136.709 7200.0 - (ns/day) (hour/ns) -Performance: 12.641 1.899 -Finished mdrun on rank 0 Thu Dec 2 18:17:03 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index 4771fde4c7..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,81 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 174 100 174 0 0 3283 0 --:--:-- --:--:-- --:--:-- 3283 - 100 15.5M 100 15.5M 0 0 150M 0 --:--:-- --:--:-- --:--:-- 150M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.307 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. - -Writing final coordinates. - - -Dynamic load balancing report: - DLB was turned on during the run due to measured imbalance. - Average load imbalance: 4.7%. - The balanceable part of the MD step is 78%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 3.7%. - Steps where the load balancing was limited by -rdd, -rcon and/or -dds: X 0 % Z 0 % - Average PME mesh/force load: 0.709 - Part of the total run time spent waiting due to PP/PME imbalance: 6.1 % - -NOTE: 6.1 % performance was lost because the PME ranks - had less work to do than the PP ranks. - You might want to decrease the number of PME ranks - or decrease the cut-off and the grid spacing. - - - Core t (s) Wall t (s) (%) - Time: 9843.044 136.709 7200.0 - (ns/day) (hour/ns) -Performance: 12.641 1.899 - -GROMACS reminds you: "Interfacing Space and Beyond..." (P. J. Harvey) - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index e8acde5add..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimer/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log deleted file mode 100644 index f2f2903a94..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/md.log +++ /dev/null @@ -1,583 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Process ID: 172804 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021.3-MODIFIED -This program has been built from source code that has been altered and does not match the code released as part of the official GROMACS version 2021.3-MODIFIED. If you did not intend to use an altered GROMACS version, make sure to download an intact source distribution and compile that before proceeding. -If you have modified the source code, you are strongly encouraged to set your custom version suffix (using -DGMX_VERSION_STRING_OF_FORK) which will can help later with scientific reproducibility but also when reporting bugs. -Release checksum: c5bf577cc74de0e05106b7b6426476abb7f6530be7b4a2c64f637d6a6eca8fcb -Computed checksum: 6ed739e96c0aa6293d9b1249fe8a61a55600f0ed51a2cc64256f47c20d812c6c -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn30 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE CITE THE DOI FOR THIS VERSION OF GROMACS ++++ -https://doi.org/10.5281/zenodo.5053201 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3448832404 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 384 - fourier-ny = 384 - fourier-nz = 128 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 6.37861e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.821 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 - multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 -Minimum cell size due to bonded interactions: 0.555 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.19 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.026 nm -The maximum allowed number of cells is: X 42 Y 43 Z 14 -Domain decomposition grid 18 x 3 x 1, separate PME ranks 18 -PME domain decomposition: 18 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 -The initial domain decomposition cell size is: X 2.42 nm Y 15.00 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 2.422 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 -The minimum size for domain decomposition cells is 1.322 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.55 Y 0.09 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 1.322 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.001 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm - inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 573928 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 2997924 Atoms -Atom distribution over 54 domains: av 55517 stddev 429 min 54900 max 56528 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:08:15 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39630e+05 2.30393e+06 1.04148e+06 2.71773e+04 -2.47970e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07429e+05 -3.34243e+06 2.45027e+06 -3.22758e+07 1.36471e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89367e+07 7.96076e+06 -2.09759e+07 -2.09759e+07 3.00210e+02 - Pressure (bar) Constr. rmsd - 8.47437e+00 9.79673e-06 - - -DD step 99 load imb.: force 8.8% pme mesh/force 1.038 - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 3891 7.78200 - -Writing checkpoint, step 3891 at Thu Dec 2 18:12:54 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39881e+05 2.30147e+06 1.03897e+06 2.68346e+04 -2.46743e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07270e+05 -3.33924e+06 2.45067e+06 -3.22780e+07 1.36599e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89402e+07 7.96175e+06 -2.09785e+07 -2.09636e+07 3.00247e+02 - Pressure (bar) Constr. rmsd - 4.31600e+00 9.78839e-06 - - -Energy conservation over simulation part #1 of length 7.782 ns, time 0 to 7.782 ns - Conserved energy drift: 5.29e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 3892 steps using 39 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39449e+05 2.30367e+06 1.04030e+06 2.68536e+04 -2.46861e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07152e+05 -3.34064e+06 2.45655e+06 -3.22809e+07 1.36507e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89357e+07 7.95761e+06 -2.09781e+07 -2.09698e+07 3.00090e+02 - Pressure (bar) Constr. rmsd - 1.61763e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 4.36018e+01 4.49954e+01 1.50129e+01 - - Total Virial (kJ/mol) - 2.58363e+06 -3.02546e+03 -2.96359e+03 - -3.02052e+03 2.59187e+06 -1.45841e+03 - -2.94777e+03 -1.45075e+03 2.73906e+06 - - Pressure (bar) - 2.91304e+01 3.62269e+00 2.21808e+00 - 3.61713e+00 1.90645e+01 1.85976e+00 - 2.20024e+00 1.85113e+00 3.34015e-01 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 76771.032548 690939.293 0.1 - NxN Ewald Elec. + LJ [F] 7049591.080704 549868104.295 67.6 - NxN Ewald Elec. + LJ [V&F] 73205.141952 9443463.312 1.2 - NxN LJ [F] 6.364512 286.403 0.0 - NxN LJ [V&F] 0.064288 4.179 0.0 - NxN Ewald Elec. [F] 3420818.568000 208669932.648 25.6 - NxN Ewald Elec. [V&F] 35522.566656 2983895.599 0.4 - 1,4 nonbonded interactions 9868.461792 888161.561 0.1 - Calc Weights 35003.760624 1260135.382 0.2 - Spread Q Bspline 746746.893312 1493493.787 0.2 - Gather F Bspline 746746.893312 4480481.360 0.6 - 3D-FFT 3550998.808224 28407990.466 3.5 - Solve PME 573.898752 36729.520 0.0 - Reset In Box 113.921112 341.763 0.0 - CG-CoM 116.919036 350.757 0.0 - Bonds 1461.274752 86215.210 0.0 - Propers 10783.626672 2469450.508 0.3 - Impropers 109.987920 22877.487 0.0 - Virial 1173.138414 21116.491 0.0 - Stop-CM 2.997924 29.979 0.0 - P-Coupling 1169.190360 7015.142 0.0 - Calc-Ekin 2341.378644 63217.223 0.0 - Lincs 2352.551820 141153.109 0.0 - Lincs-Mat 15935.320896 63741.284 0.0 - Constraint-V 12977.900928 116801.108 0.0 - Constraint-Vir 1067.448864 25618.773 0.0 - Settle 2757.599096 1020311.666 0.1 - CMAP 22.059856 37501.755 0.0 - Urey-Bradley 7072.308880 1294232.525 0.2 ------------------------------------------------------------------------------ - Total 813593592.587 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 2012742.2 - av. #atoms communicated per step for LINCS: 2 x 129824.7 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 8.9%. - The balanceable part of the MD step is 82%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 7.3%. - Average PME mesh/force load: 1.031 - Part of the total run time spent waiting due to PP/PME imbalance: 2.0 % - -NOTE: 7.3 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - Dynamic load balancing was automatically disabled, but it might be beneficial to manually tuning it on (option -dlb on.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 38 1.776 229.583 0.5 - DD comm. load 54 1 2 0.000 0.036 0.0 - Send X to PME 54 1 3892 2.124 274.647 0.6 - Neighbor search 54 1 39 4.475 578.600 1.2 - Comm. coord. 54 1 3853 5.460 705.993 1.5 - Force 54 1 3892 204.361 26422.893 54.8 - Wait + Comm. F 54 1 3892 13.860 1792.051 3.7 - PME mesh * 18 1 3892 243.575 10497.693 21.8 - PME wait for PP * 36.010 1551.992 3.2 - Wait + Recv. PME F 54 1 3892 25.142 3250.690 6.7 - NB X/F buffer ops. 54 1 11598 3.122 403.635 0.8 - Write traj. 54 1 2 0.083 10.740 0.0 - Update 54 1 3892 1.833 236.957 0.5 - Constraints 54 1 3892 12.550 1622.660 3.4 - Comm. energies 54 1 391 4.119 532.571 1.1 - Rest 0.688 88.953 0.2 ------------------------------------------------------------------------------ - Total 279.593 48200.012 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 7784 20.356 877.313 1.8 - PME spread 18 1 3892 57.777 2490.091 5.2 - PME gather 18 1 3892 38.773 1671.034 3.5 - PME 3D-FFT 18 1 7784 96.965 4179.032 8.7 - PME 3D-FFT Comm. 18 1 7784 24.879 1072.257 2.2 - PME solve Elec 18 1 3892 4.801 206.927 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 20130.622 279.593 7200.0 - (ns/day) (hour/ns) -Performance: 2.405 9.977 -Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err deleted file mode 100644 index 0d2ff4336f..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err +++ /dev/null @@ -1,490 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 3415 0 --:--:-- --:--:-- --:--:-- 3415 - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:02 --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:04 --:--:-- 0 100 73.4M 100 73.4M 0 0 14.9M 0 0:00:04 0:00:04 --:--:-- 15.0M - :-) GROMACS - gmx mdrun, 2021.3-MODIFIED (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021.3-MODIFIED -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021.3-foss-2021a -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223852 ON gcn30 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223852.0 ON gcn30 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 59e0b9d417..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log deleted file mode 100644 index c74015e6f5..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/md.log +++ /dev/null @@ -1,574 +0,0 @@ - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Process ID: 155745 -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -GROMACS version: 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Precision: mixed -Memory model: 64 bit -MPI library: MPI -OpenMP support: enabled (GMX_OPENMP_MAX_THREADS = 64) -GPU support: disabled -SIMD instructions: AVX_512 -FFT library: fftw-3.3.9-sse2-avx-avx2-avx2_128 -RDTSCP usage: enabled -TNG support: enabled -Hwloc support: disabled -Tracing support: disabled -C compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicc GNU 10.3.0 -C compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -O3 -DNDEBUG -C++ compiler: /sw/arch/Centos8/EB_production/2021/software/OpenMPI/4.1.1-GCC-10.3.0/bin/mpicxx GNU 10.3.0 -C++ compiler flags: -mavx512f -mfma -Wno-missing-field-initializers -fexcess-precision=fast -funroll-all-loops -fopenmp -O3 -DNDEBUG - - -Running on 1 node with total 72 cores, 72 logical cores -Hardware detected on host gcn24 (the node of MPI rank 0): - CPU info: - Vendor: Intel - Brand: Intel(R) Xeon(R) Platinum 8360Y CPU @ 2.40GHz - Family: 6 Model: 106 Stepping: 6 - Features: aes apic avx avx2 avx512f avx512cd avx512bw avx512vl avx512secondFMA clfsh cmov cx8 cx16 f16c fma htt intel lahf mmx msr nonstop_tsc pcid pclmuldq pdcm pdpe1gb popcnt pse rdrnd rdtscp sha sse2 sse3 sse4.1 sse4.2 ssse3 tdt x2apic - Number of AVX-512 FMA units: 2 - Hardware topology: Basic - Sockets, cores, and logical processors: - Socket 0: [ 0] [ 1] [ 2] [ 3] [ 4] [ 5] [ 6] [ 7] [ 8] [ 9] [ 10] [ 11] [ 12] [ 13] [ 14] [ 15] [ 16] [ 17] [ 18] [ 19] [ 20] [ 21] [ 22] [ 23] [ 24] [ 25] [ 26] [ 27] [ 28] [ 29] [ 30] [ 31] [ 32] [ 33] [ 34] [ 35] - Socket 1: [ 36] [ 37] [ 38] [ 39] [ 40] [ 41] [ 42] [ 43] [ 44] [ 45] [ 46] [ 47] [ 48] [ 49] [ 50] [ 51] [ 52] [ 53] [ 54] [ 55] [ 56] [ 57] [ 58] [ 59] [ 60] [ 61] [ 62] [ 63] [ 64] [ 65] [ 66] [ 67] [ 68] [ 69] [ 70] [ 71] - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -M. J. Abraham, T. Murtola, R. Schulz, S. Páll, J. C. Smith, B. Hess, E. -Lindahl -GROMACS: High performance molecular simulations through multi-level -parallelism from laptops to supercomputers -SoftwareX 1 (2015) pp. 19-25 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Páll, M. J. Abraham, C. Kutzner, B. Hess, E. Lindahl -Tackling Exascale Software Challenges in Molecular Dynamics Simulations with -GROMACS -In S. Markidis & E. Laure (Eds.), Solving Software Challenges for Exascale 8759 (2015) pp. 3-27 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Pronk, S. Páll, R. Schulz, P. Larsson, P. Bjelkmar, R. Apostolov, M. R. -Shirts, J. C. Smith, P. M. Kasson, D. van der Spoel, B. Hess, and E. Lindahl -GROMACS 4.5: a high-throughput and highly parallel open source molecular -simulation toolkit -Bioinformatics 29 (2013) pp. 845-54 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess and C. Kutzner and D. van der Spoel and E. Lindahl -GROMACS 4: Algorithms for highly efficient, load-balanced, and scalable -molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 435-447 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -D. van der Spoel, E. Lindahl, B. Hess, G. Groenhof, A. E. Mark and H. J. C. -Berendsen -GROMACS: Fast, Flexible and Free -J. Comp. Chem. 26 (2005) pp. 1701-1719 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -E. Lindahl and B. Hess and D. van der Spoel -GROMACS 3.0: A package for molecular simulation and trajectory analysis -J. Mol. Mod. 7 (2001) pp. 306-317 --------- -------- --- Thank You --- -------- -------- - - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, D. van der Spoel and R. van Drunen -GROMACS: A message-passing parallel molecular dynamics implementation -Comp. Phys. Comm. 91 (1995) pp. 43-56 --------- -------- --- Thank You --- -------- -------- - - -The number of OpenMP threads was set by environment variable OMP_NUM_THREADS to 1 - -Input Parameters: - integrator = md - tinit = 0 - dt = 0.002 - nsteps = 10000 - init-step = 0 - simulation-part = 1 - mts = false - comm-mode = Linear - nstcomm = 5000 - bd-fric = 0 - ld-seed = 3448832404 - emtol = 10 - emstep = 0.01 - niter = 20 - fcstep = 0 - nstcgsteep = 1000 - nbfgscorr = 10 - rtpi = 0.05 - nstxout = 5000 - nstvout = 0 - nstfout = 0 - nstlog = 5000 - nstcalcenergy = 100 - nstenergy = 5000 - nstxout-compressed = 0 - compressed-x-precision = 1000 - cutoff-scheme = Verlet - nstlist = 10 - pbc = xyz - periodic-molecules = false - verlet-buffer-tolerance = 0.005 - rlist = 1.2 - coulombtype = PME - coulomb-modifier = None - rcoulomb-switch = 0 - rcoulomb = 1.2 - epsilon-r = 1 - epsilon-rf = inf - vdw-type = Cut-off - vdw-modifier = Force-switch - rvdw-switch = 1 - rvdw = 1.2 - DispCorr = No - table-extension = 1 - fourierspacing = 0.12 - fourier-nx = 384 - fourier-ny = 384 - fourier-nz = 128 - pme-order = 4 - ewald-rtol = 1e-05 - ewald-rtol-lj = 0.001 - lj-pme-comb-rule = Geometric - ewald-geometry = 0 - epsilon-surface = 0 - tcoupl = Berendsen - nsttcouple = 10 - nh-chain-length = 0 - print-nose-hoover-chain-variables = false - pcoupl = Berendsen - pcoupltype = Semiisotropic - nstpcouple = 10 - tau-p = 5 - compressibility (3x3): - compressibility[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - compressibility[ 2]={ 0.00000e+00, 0.00000e+00, 4.50000e-05} - ref-p (3x3): - ref-p[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - ref-p[ 2]={ 0.00000e+00, 0.00000e+00, 1.00000e+00} - refcoord-scaling = No - posres-com (3): - posres-com[0]= 0.00000e+00 - posres-com[1]= 0.00000e+00 - posres-com[2]= 0.00000e+00 - posres-comB (3): - posres-comB[0]= 0.00000e+00 - posres-comB[1]= 0.00000e+00 - posres-comB[2]= 0.00000e+00 - QMMM = false -qm-opts: - ngQM = 0 - constraint-algorithm = Lincs - continuation = true - Shake-SOR = false - shake-tol = 0.0001 - lincs-order = 4 - lincs-iter = 1 - lincs-warnangle = 30 - nwall = 0 - wall-type = 9-3 - wall-r-linpot = -1 - wall-atomtype[0] = -1 - wall-atomtype[1] = -1 - wall-density[0] = 0 - wall-density[1] = 0 - wall-ewald-zfac = 3 - pull = false - awh = false - rotation = false - interactiveMD = false - disre = No - disre-weighting = Conservative - disre-mixed = false - dr-fc = 1000 - dr-tau = 0 - nstdisreout = 100 - orire-fc = 0 - orire-tau = 0 - nstorireout = 100 - free-energy = no - cos-acceleration = 0 - deform (3x3): - deform[ 0]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 1]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - deform[ 2]={ 0.00000e+00, 0.00000e+00, 0.00000e+00} - simulated-tempering = false - swapcoords = no - userint1 = 0 - userint2 = 0 - userint3 = 0 - userint4 = 0 - userreal1 = 0 - userreal2 = 0 - userreal3 = 0 - userreal4 = 0 - applied-forces: - electric-field: -grpopts: - nrdf: 6.37861e+06 - ref-t: 300 - tau-t: 1 -annealing: No -annealing-npoints: 0 - acc: 0 0 0 - nfreeze: N N N - energygrp-flags[ 0]: 0 - -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - - -Initializing Domain Decomposition on 72 ranks -Dynamic load balancing: auto -Minimum cell size due to atom displacement: 0.821 nm -Initial maximum distances in bonded interactions: - two-body bonded interactions: 0.463 nm, LJ-14, atoms 3653 4056 - multi-body bonded interactions: 0.504 nm, CMAP Dih., atoms 72708 72725 -Minimum cell size due to bonded interactions: 0.555 nm -Maximum distance for 5 constraints, at 120 deg. angles, all-trans: 0.222 nm -Estimated maximum distance required for P-LINCS: 0.222 nm -Scaling the initial minimum size with 1/0.8 (option -dds) = 1.25 -Guess for relative PME load: 0.19 -Will use 54 particle-particle and 18 PME only ranks -This is a guess, check the performance at the end of the log file -Using 18 separate PME ranks, as guessed by mdrun -Optimizing the DD grid for 54 cells with a minimum initial size of 1.026 nm -The maximum allowed number of cells is: X 42 Y 43 Z 14 -Domain decomposition grid 18 x 3 x 1, separate PME ranks 18 -PME domain decomposition: 18 x 1 x 1 -Interleaving PP and PME ranks -This rank does only particle-particle work. -Domain decomposition rank 0, coordinates 0 0 0 - -The initial number of communication pulses is: X 1 Y 1 -The initial domain decomposition cell size is: X 2.42 nm Y 15.00 nm - -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm -(the following are initial values, they could change due to box deformation) - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 2.422 nm - -When dynamic load balancing gets turned on, these settings will change to: -The maximum number of communication pulses is: X 1 Y 1 -The minimum size for domain decomposition cells is 1.322 nm -The requested allowed shrink of DD cells (option -dds) is: 0.80 -The allowed shrink of domain decomposition cells is: X 0.55 Y 0.09 -The maximum allowed distance for atoms involved in interactions is: - non-bonded interactions 1.322 nm - two-body bonded interactions (-rdd) 1.322 nm - multi-body bonded interactions (-rdd) 1.322 nm - atoms separated by up to 5 constraints (-rcon) 1.322 nm - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -System total charge: 0.001 -Will do PME sum in reciprocal space for electrostatic interactions. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -U. Essmann, L. Perera, M. L. Berkowitz, T. Darden, H. Lee and L. G. Pedersen -A smooth particle mesh Ewald method -J. Chem. Phys. 103 (1995) pp. 8577-8592 --------- -------- --- Thank You --- -------- -------- - -Using a Gaussian width (1/beta) of 0.384195 nm for Ewald -Potential shift: LJ r^-12: -2.648e-01 r^-6: -5.349e-01, Ewald -0.000e+00 -Initialized non-bonded Ewald tables, spacing: 1.02e-03 size: 1176 - -Generated table with 1161 data points for 1-4 COUL. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ6. -Tabscale = 500 points/nm -Generated table with 1161 data points for 1-4 LJ12. -Tabscale = 500 points/nm - - -Using SIMD 4x8 nonbonded short-range kernels - -Using a dual 4x8 pair-list setup updated with dynamic pruning: - outer list: updated every 100 steps, buffer 0.122 nm, rlist 1.322 nm - inner list: updated every 17 steps, buffer 0.001 nm, rlist 1.201 nm -At tolerance 0.005 kJ/mol/ps per atom, equivalent classical 1x1 list would be: - outer list: updated every 100 steps, buffer 0.281 nm, rlist 1.481 nm - inner list: updated every 17 steps, buffer 0.066 nm, rlist 1.266 nm - -Initializing Parallel LINear Constraint Solver - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -B. Hess -P-LINCS: A Parallel Linear Constraint Solver for molecular simulation -J. Chem. Theory Comput. 4 (2008) pp. 116-122 --------- -------- --- Thank You --- -------- -------- - -The number of constraints is 573928 -There are constraints between atoms in different decomposition domains, -will communicate selected coordinates each lincs iteration - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -S. Miyamoto and P. A. Kollman -SETTLE: An Analytical Version of the SHAKE and RATTLE Algorithms for Rigid -Water Models -J. Comp. Chem. 13 (1992) pp. 952-962 --------- -------- --- Thank You --- -------- -------- - - -Linking all bonded interactions to atoms - - -Intra-simulation communication will occur every 10 steps. - -++++ PLEASE READ AND CITE THE FOLLOWING REFERENCE ++++ -H. J. C. Berendsen, J. P. M. Postma, A. DiNola and J. R. Haak -Molecular dynamics with coupling to an external bath -J. Chem. Phys. 81 (1984) pp. 3684-3690 --------- -------- --- Thank You --- -------- -------- - -There are: 2997924 Atoms -Atom distribution over 54 domains: av 55517 stddev 429 min 54900 max 56528 -Center of mass motion removal mode is Linear -We have the following groups for center of mass motion removal: - 0: rest - -Started mdrun on rank 0 Thu Dec 2 18:08:23 2021 - - Step Time - 0 0.00000 - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39630e+05 2.30393e+06 1.04148e+06 2.71773e+04 -2.47970e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07429e+05 -3.34243e+06 2.45027e+06 -3.22758e+07 1.36471e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89367e+07 7.96076e+06 -2.09759e+07 -2.09759e+07 3.00210e+02 - Pressure (bar) Constr. rmsd - 8.47437e+00 9.79676e-06 - - -DD step 99 load imb.: force 10.9% pme mesh/force 1.007 - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - Step Time - 3821 7.64200 - -Writing checkpoint, step 3821 at Thu Dec 2 18:12:54 2021 - - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.38859e+05 2.30382e+06 1.03973e+06 2.67805e+04 -2.50300e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.06645e+05 -3.34373e+06 2.45747e+06 -3.22780e+07 1.36731e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89368e+07 7.95442e+06 -2.09824e+07 -2.09639e+07 2.99970e+02 - Pressure (bar) Constr. rmsd - -7.61239e+00 9.76430e-06 - - -Energy conservation over simulation part #1 of length 7.642 ns, time 0 to 7.642 ns - Conserved energy drift: 5.24e-04 kJ/mol/ps per atom - - - <====== ############### ==> - <==== A V E R A G E S ====> - <== ############### ======> - - Statistics over 3822 steps using 39 frames - - Energies (kJ/mol) - Bond U-B Proper Dih. Improper Dih. CMAP Dih. - 4.39075e+05 2.30380e+06 1.04031e+06 2.68526e+04 -2.46890e+04 - LJ-14 Coulomb-14 LJ (SR) Coulomb (SR) Coul. recip. - 3.07269e+05 -3.34082e+06 2.45699e+06 -3.22814e+07 1.36603e+05 - Potential Kinetic En. Total Energy Conserved En. Temperature - -2.89360e+07 7.95687e+06 -2.09792e+07 -2.09698e+07 3.00063e+02 - Pressure (bar) Constr. rmsd - 1.64324e+01 0.00000e+00 - - Box-X Box-Y Box-Z - 4.36018e+01 4.49954e+01 1.50131e+01 - - Total Virial (kJ/mol) - 2.58973e+06 3.11073e+03 -4.51661e+03 - 3.11362e+03 2.58742e+06 -5.60424e+02 - -4.50845e+03 -5.49745e+02 2.73600e+06 - - Pressure (bar) - 2.17903e+01 -4.33359e+00 4.42787e+00 - -4.33685e+00 2.41084e+01 1.46643e+00 - 4.41867e+00 1.45439e+00 3.39837e+00 - - - M E G A - F L O P S A C C O U N T I N G - - NB=Group-cutoff nonbonded kernels NxN=N-by-N cluster Verlet kernels - RF=Reaction-Field VdW=Van der Waals QSTab=quadratic-spline table - W3=SPC/TIP3p W4=TIP4p (single or pairs) - V&F=Potential and force V=Potential only F=Force only - - Computing: M-Number M-Flops % Flops ------------------------------------------------------------------------------ - Pair Search distance check 76774.445602 690970.010 0.1 - NxN Ewald Elec. + LJ [F] 6920734.031760 539817254.477 67.6 - NxN Ewald Elec. + LJ [V&F] 73196.447792 9442341.765 1.2 - NxN LJ [F] 2.125728 95.658 0.0 - NxN LJ [V&F] 0.021472 1.396 0.0 - NxN Ewald Elec. [F] 3358925.209136 204894437.757 25.6 - NxN Ewald Elec. [V&F] 35524.616848 2984067.815 0.4 - 1,4 nonbonded interactions 9690.971472 872187.432 0.1 - Calc Weights 34374.196584 1237471.077 0.2 - Spread Q Bspline 733316.193792 1466632.388 0.2 - Gather F Bspline 733316.193792 4399897.163 0.6 - 3D-FFT 3487131.923184 27897055.385 3.5 - Solve PME 563.576832 36068.917 0.0 - Reset In Box 113.921112 341.763 0.0 - CG-CoM 116.919036 350.757 0.0 - Bonds 1434.992832 84664.577 0.0 - Propers 10589.676552 2425035.930 0.3 - Impropers 108.009720 22466.022 0.0 - Virial 1152.135936 20738.447 0.0 - Stop-CM 2.997924 29.979 0.0 - P-Coupling 1148.204892 6889.229 0.0 - Calc-Ekin 2299.407708 62084.008 0.0 - Lincs 2310.152894 138609.174 0.0 - Lincs-Mat 15650.700312 62602.801 0.0 - Constraint-V 12743.417650 114690.759 0.0 - Constraint-Vir 1048.240022 25157.761 0.0 - Settle 2707.703954 1001850.463 0.1 - CMAP 21.663096 36827.263 0.0 - Urey-Bradley 6945.109080 1270954.962 0.2 ------------------------------------------------------------------------------ - Total 799011775.137 100.0 ------------------------------------------------------------------------------ - - - D O M A I N D E C O M P O S I T I O N S T A T I S T I C S - - av. #atoms communicated per step for force: 2 x 2012681.7 - av. #atoms communicated per step for LINCS: 2 x 129518.8 - - -Dynamic load balancing report: - DLB was off during the run due to low measured imbalance. - Average load imbalance: 10.6%. - The balanceable part of the MD step is 83%, load imbalance is computed from this. - Part of the total run time spent waiting due to load imbalance: 8.8%. - Average PME mesh/force load: 1.002 - Part of the total run time spent waiting due to PP/PME imbalance: 0.1 % - -NOTE: 8.8 % of the available CPU time was lost due to load imbalance - in the domain decomposition. - You might want to use dynamic load balancing (option -dlb.) - You can also consider manually changing the decomposition (option -dd); - e.g. by using fewer domains along the box dimension in which there is - considerable inhomogeneity in the simulated system. - - R E A L C Y C L E A N D T I M E A C C O U N T I N G - -On 54 MPI ranks doing PP, and -on 18 MPI ranks doing PME - - Computing: Num Num Call Wall time Giga-Cycles - Ranks Threads Count (s) total sum % ------------------------------------------------------------------------------ - Domain decomp. 54 1 38 1.930 249.536 0.5 - DD comm. load 54 1 2 0.000 0.031 0.0 - Send X to PME 54 1 3822 2.181 281.963 0.6 - Neighbor search 54 1 39 4.466 577.421 1.2 - Comm. coord. 54 1 3783 4.617 596.934 1.3 - Force 54 1 3822 202.646 26200.327 56.1 - Wait + Comm. F 54 1 3822 12.218 1579.622 3.4 - PME mesh * 18 1 3822 235.151 10134.304 21.7 - PME wait for PP * 35.715 1539.217 3.3 - Wait + Recv. PME F 54 1 3822 21.116 2730.081 5.8 - NB X/F buffer ops. 54 1 11388 3.145 406.648 0.9 - Write traj. 54 1 2 0.095 12.326 0.0 - Update 54 1 3822 1.934 250.054 0.5 - Constraints 54 1 3822 11.804 1526.202 3.3 - Comm. energies 54 1 384 4.055 524.273 1.1 - Rest 0.666 86.127 0.2 ------------------------------------------------------------------------------ - Total 270.873 46695.393 100.0 ------------------------------------------------------------------------------ -(*) Note that with separate PME ranks, the walltime column actually sums to - twice the total reported, but the cycle count total and % are correct. ------------------------------------------------------------------------------ - Breakdown of PME mesh computation ------------------------------------------------------------------------------ - PME redist. X/F 18 1 7644 18.395 792.760 1.7 - PME spread 18 1 3822 56.338 2427.985 5.2 - PME gather 18 1 3822 37.711 1625.243 3.5 - PME 3D-FFT 18 1 7644 95.187 4102.302 8.8 - PME 3D-FFT Comm. 18 1 7644 22.693 977.999 2.1 - PME solve Elec 18 1 3822 4.802 206.962 0.4 ------------------------------------------------------------------------------ - - Core t (s) Wall t (s) (%) - Time: 19502.121 270.873 7199.7 - (ns/day) (hour/ns) -Performance: 2.438 9.843 -Finished mdrun on rank 0 Thu Dec 2 18:12:54 2021 - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err deleted file mode 100644 index 7b2c9779b2..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err +++ /dev/null @@ -1,490 +0,0 @@ - % Total % Received % Xferd Average Speed Time Time Time Current - Dload Upload Total Spent Left Speed - 0 0 0 0 0 0 0 0 --:--:-- --:--:-- --:--:-- 0 100 181 100 181 0 0 830 0 --:--:-- --:--:-- --:--:-- 830 - 0 0 0 0 0 0 0 0 --:--:-- 0:00:02 --:--:-- 0 0 0 0 0 0 0 0 0 --:--:-- 0:00:04 --:--:-- 0 0 73.4M 0 121k 0 0 24540 0 0:52:19 0:00:05 0:52:14 47114 100 73.4M 100 73.4M 0 0 13.7M 0 0:00:05 0:00:05 --:--:-- 25.1M - :-) GROMACS - gmx mdrun, 2021-EasyBuild-4.5.0-PLUMED-2.7.2 (-: - - GROMACS is written by: - Andrey Alekseenko Emile Apol Rossen Apostolov - Paul Bauer Herman J.C. Berendsen Par Bjelkmar - Christian Blau Viacheslav Bolnykh Kevin Boyd - Aldert van Buuren Rudi van Drunen Anton Feenstra - Gilles Gouaillardet Alan Gray Gerrit Groenhof - Anca Hamuraru Vincent Hindriksen M. Eric Irrgang - Aleksei Iupinov Christoph Junghans Joe Jordan - Dimitrios Karkoulis Peter Kasson Jiri Kraus - Carsten Kutzner Per Larsson Justin A. Lemkul - Viveca Lindahl Magnus Lundborg Erik Marklund - Pascal Merz Pieter Meulenhoff Teemu Murtola - Szilard Pall Sander Pronk Roland Schulz - Michael Shirts Alexey Shvetsov Alfons Sijbers - Peter Tieleman Jon Vincent Teemu Virolainen - Christian Wennberg Maarten Wolf Artem Zhmurov - and the project leaders: - Mark Abraham, Berk Hess, Erik Lindahl, and David van der Spoel - -Copyright (c) 1991-2000, University of Groningen, The Netherlands. -Copyright (c) 2001-2019, The GROMACS development team at -Uppsala University, Stockholm University and -the Royal Institute of Technology, Sweden. -check out http://www.gromacs.org for more information. - -GROMACS is free software; you can redistribute it and/or modify it -under the terms of the GNU Lesser General Public License -as published by the Free Software Foundation; either version 2.1 -of the License, or (at your option) any later version. - -GROMACS: gmx mdrun, version 2021-EasyBuild-4.5.0-PLUMED-2.7.2 -Executable: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2/bin/gmx_mpi -Data prefix: /sw/arch/Centos8/EB_production/2021/software/GROMACS/2021-foss-2021a-PLUMED-2.7.2 -Working dir: /gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ -Command line: - gmx_mpi mdrun -nb cpu -s benchmark.tpr - -Reading file benchmark.tpr, VERSION 5.1.4 (single precision) -Note: file tpx version 103, software tpx version 122 -Changing nstlist from 10 to 100, rlist from 1.2 to 1.322 - -Using 72 MPI processes - -Non-default thread affinity set, disabling internal thread affinity - -Using 1 OpenMP thread per MPI process - -starting mdrun 'Her1-Her1' -10000 steps, 20.0 ps. -srun: Job step aborted: Waiting up to 32 seconds for job step to finish. -slurmstepd: error: *** JOB 223853 ON gcn24 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** -slurmstepd: error: *** STEP 223853.0 ON gcn24 CANCELLED AT 2021-12-02T18:12:53 DUE TO TIME LIMIT *** - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the TERM signal, stopping within 100 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - - - -Received the second INT/TERM signal, stopping within 11 steps - diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out deleted file mode 100644 index e69de29bb2..0000000000 diff --git a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index e753997553..0000000000 --- a/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=72 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index b4bf2930e8..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:30:05|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223926|perf=375.209|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index e1025ff23a..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:30:08|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223911|perf=377.255|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index d04d6014ae..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:26:48|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223877|perf=123.765|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 2d648b397c..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:28:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223878|perf=128.094|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index 5dd1dae70d..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:19:05|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223859|perf=6.171|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index e14bcad958..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:27:49|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223860|perf=6.934|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index caa9e724b0..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:24:36|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223863|perf=30.79|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index c6d5362ea2..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:25:11|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223864|perf=21.539|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index d4fe039987..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:27:29|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223867|perf=16.735|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 069c355d9c..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:27:21|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223868|perf=17.412|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index 627d1a2275..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin|jobid=223855|perf=2.531|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 422ee30d22..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/cpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:17:01|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin|jobid=223856|perf=2.737|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index ed57d2baa3..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:15:37|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223910|perf=328.195|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index c3cff4f2a7..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:15:34|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223909|perf=345.851|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index 6c25e93618..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:16:23|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223869|perf=116.585|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 8f744445ad..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:16:28|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223870|perf=115.867|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index e2bcd985ff..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223857|perf=4.953|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 90eb577f1f..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:16:31|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223858|perf=4.879|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index a6ae39c017..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:16:20|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223861|perf=14.545|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index aea7075bae..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:16:20|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223862|perf=15.082|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index 2c36a9609e..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:17:31|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223865|perf=9.104|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index 1f588c2e76..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:17:10|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223866|perf=12.641|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log deleted file mode 100644 index d1078b9050..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin|jobid=223852|perf=2.405|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log b/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log deleted file mode 100644 index b5a2a6013b..0000000000 --- a/tests/reframe/eessi-checks/applications/perflogs/example_system/gpu/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__.log +++ /dev/null @@ -1 +0,0 @@ -2021-12-02T18:12:53|reframe 3.10.0-dev.2+8ecb01eb|GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin|jobid=223853|perf=2.438|ref=0 (l=null, u=null)|ns/day diff --git a/tests/reframe/eessi-checks/applications/reframe.log b/tests/reframe/eessi-checks/applications/reframe.log deleted file mode 100644 index e2fcc3c090..0000000000 --- a/tests/reframe/eessi-checks/applications/reframe.log +++ /dev/null @@ -1,7458 +0,0 @@ -[2021-12-02T18:07:23] debug: reframe: Initializing runtime -[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:23] debug: reframe: Initializing system partition 'cpu' -[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:23] debug: reframe: Initializing system partition 'gpu' -[2021-12-02T18:07:23] debug: reframe: Selecting subconfig for 'example_system' -[2021-12-02T18:07:23] debug: reframe: Initializing system 'example_system' -[2021-12-02T18:07:23] debug: reframe: Initializing modules system 'lmod' -[2021-12-02T18:07:24] debug: reframe: detecting topology info for example_system:cpu -[2021-12-02T18:07:24] debug: reframe: > topology found in configuration file; skipping... -[2021-12-02T18:07:24] debug: reframe: > device auto-detection is not supported -[2021-12-02T18:07:24] debug: reframe: detecting topology info for example_system:gpu -[2021-12-02T18:07:24] debug: reframe: > topology found in configuration file; skipping... -[2021-12-02T18:07:24] debug: reframe: > devices found in configuration file; skipping... -[2021-12-02T18:07:24] debug: reframe: [ReFrame Environment] - RFM_CHECK_SEARCH_PATH= - RFM_CHECK_SEARCH_RECURSIVE= - RFM_CLEAN_STAGEDIR= - RFM_COLORIZE= - RFM_COMPACT_TEST_NAMES= - RFM_CONFIG_FILE= - RFM_GIT_TIMEOUT= - RFM_GRAYLOG_ADDRESS= - RFM_HTTPJSON_URL= - RFM_IGNORE_CHECK_CONFLICTS= - RFM_IGNORE_REQNODENOTAVAIL= - RFM_INSTALL_PREFIX=/home/casparl/EESSI/reframe - RFM_KEEP_STAGE_FILES= - RFM_MODULE_MAPPINGS= - RFM_MODULE_MAP_FILE= - RFM_NON_DEFAULT_CRAYPE= - RFM_OUTPUT_DIR= - RFM_PERFLOG_DIR= - RFM_PREFIX= - RFM_PURGE_ENVIRONMENT= - RFM_REMOTE_DETECT= - RFM_REMOTE_WORKDIR= - RFM_REPORT_FILE= - RFM_REPORT_JUNIT= - RFM_RESOLVE_MODULE_CONFLICTS= - RFM_SAVE_LOG_FILES= - RFM_STAGE_DIR= - RFM_SYSLOG_ADDRESS= - RFM_SYSTEM= - RFM_TIMESTAMP_DIRS= - RFM_TRAP_JOB_ERRORS= - RFM_UNLOAD_MODULES= - RFM_USER_MODULES= - RFM_USE_LOGIN_SHELL= - RFM_VERBOSE= -[2021-12-02T18:07:24] info: reframe: [ReFrame Setup] -[2021-12-02T18:07:24] info: reframe: version: 3.10.0-dev.2+8ecb01eb -[2021-12-02T18:07:24] info: reframe: command: '/home/casparl/.local/easybuild/Centos8/2021/software/ReFrame/3.9.2/bin/reframe -C ../../config/settings.py -c . -r -t singlenode' -[2021-12-02T18:07:24] info: reframe: launched by: casparl@int3.local.snellius.surf.nl -[2021-12-02T18:07:24] info: reframe: working directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' -[2021-12-02T18:07:24] info: reframe: settings file: '../../config/settings.py' -[2021-12-02T18:07:24] info: reframe: check search path: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' -[2021-12-02T18:07:24] info: reframe: stage directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage' -[2021-12-02T18:07:24] info: reframe: output directory: '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output' -[2021-12-02T18:07:24] info: reframe: -[2021-12-02T18:07:24] debug: reframe: Looking for tests in '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications' -[2021-12-02T18:07:24] debug: reframe: Validating '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/gromacs_check.py': OK -[2021-12-02T18:07:25] debug: reframe: > Loaded 144 test(s) -[2021-12-02T18:07:25] verbose: reframe: Loaded 144 test(s) -[2021-12-02T18:07:25] verbose: reframe: Generated 144 test case(s) -[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by name: 144 remaining -[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by tags: 48 remaining -[2021-12-02T18:07:25] verbose: reframe: Filtering test cases(s) by other attributes: 48 remaining -[2021-12-02T18:07:25] debug: reframe: Building and validating the full test DAG -[2021-12-02T18:07:25] debug: reframe: Full test DAG: -[2021-12-02T18:07:25] debug: reframe: ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] -[2021-12-02T18:07:25] debug: reframe: Pruned test DAG -[2021-12-02T18:07:25] debug: reframe: ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:gpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__', 'example_system:cpu', 'builtin') -> [] - ('GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__', 'example_system:cpu', 'builtin') -> [] -[2021-12-02T18:07:25] verbose: reframe: Final number of test cases: 48 -[2021-12-02T18:07:25] debug: reframe: Loading environment for current system -[2021-12-02T18:07:25] debug: reframe: (Un)using module paths from command line -[2021-12-02T18:07:25] debug: reframe: Loading user modules from command line -[2021-12-02T18:07:25] info: reframe: [==========] Running 48 check(s) -[2021-12-02T18:07:25] info: reframe: [==========] Started on Thu Dec 2 18:07:25 2021 -[2021-12-02T18:07:25] info: reframe: -[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 1/48) None -[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: -[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 2/48) None -[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: -[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 3/48) None -[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: -[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:25] info: reframe: [  SKIP ] ( 4/48) None -[2021-12-02T18:07:25] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: gpu)) -[2021-12-02T18:07:25] info: reframe: -[2021-12-02T18:07:25] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:25] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:25] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223852) -[2021-12-02T18:07:26] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:26] info: reframe: -[2021-12-02T18:07:26] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:26] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223853) -[2021-12-02T18:07:27] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:27] info: reframe: -[2021-12-02T18:07:27] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:27] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:27] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223855) -[2021-12-02T18:07:28] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:28] info: reframe: -[2021-12-02T18:07:28] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:28] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223856) -[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRtetramerPair benchmark (NB: cpu)) -[2021-12-02T18:07:30] info: reframe: -[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 5/48) None -[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: -[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 6/48) None -[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: -[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 7/48) None -[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: -[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:30] info: reframe: [  SKIP ] ( 8/48) None -[2021-12-02T18:07:30] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: gpu)) -[2021-12-02T18:07:30] info: reframe: -[2021-12-02T18:07:30] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:30] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:30] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223857) -[2021-12-02T18:07:31] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:31] info: reframe: -[2021-12-02T18:07:31] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:31] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223858) -[2021-12-02T18:07:32] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:32] info: reframe: -[2021-12-02T18:07:32] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:32] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:32] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223859) -[2021-12-02T18:07:33] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:33] info: reframe: -[2021-12-02T18:07:33] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:33] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223860) -[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerPair benchmark (NB: cpu)) -[2021-12-02T18:07:34] info: reframe: -[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:34] info: reframe: [  SKIP ] ( 9/48) None -[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: -[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:34] info: reframe: [  SKIP ] (10/48) None -[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: -[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:34] info: reframe: [  SKIP ] (11/48) None -[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: -[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:34] info: reframe: [  SKIP ] (12/48) None -[2021-12-02T18:07:34] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: gpu)) -[2021-12-02T18:07:34] info: reframe: -[2021-12-02T18:07:34] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:34] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:34] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223861) -[2021-12-02T18:07:36] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:36] info: reframe: -[2021-12-02T18:07:36] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:36] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223862) -[2021-12-02T18:07:37] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:37] info: reframe: -[2021-12-02T18:07:37] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:37] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:37] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223863) -[2021-12-02T18:07:38] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:38] info: reframe: -[2021-12-02T18:07:38] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:38] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223864) -[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimerSmallerPL benchmark (NB: cpu)) -[2021-12-02T18:07:39] info: reframe: -[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:39] info: reframe: [  SKIP ] (13/48) None -[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: -[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:39] info: reframe: [  SKIP ] (14/48) None -[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: -[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:39] info: reframe: [  SKIP ] (15/48) None -[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: -[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:39] info: reframe: [  SKIP ] (16/48) None -[2021-12-02T18:07:39] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: gpu)) -[2021-12-02T18:07:39] info: reframe: -[2021-12-02T18:07:39] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:39] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:39] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223865) -[2021-12-02T18:07:41] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:41] info: reframe: -[2021-12-02T18:07:41] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:41] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223866) -[2021-12-02T18:07:42] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:42] info: reframe: -[2021-12-02T18:07:42] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:42] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:42] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223867) -[2021-12-02T18:07:43] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:43] info: reframe: -[2021-12-02T18:07:43] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:43] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223868) -[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/hEGFRDimer benchmark (NB: cpu)) -[2021-12-02T18:07:45] info: reframe: -[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:45] info: reframe: [  SKIP ] (17/48) None -[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: -[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:45] info: reframe: [  SKIP ] (18/48) None -[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: -[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:45] info: reframe: [  SKIP ] (19/48) None -[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: -[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:45] info: reframe: [  SKIP ] (20/48) None -[2021-12-02T18:07:45] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: gpu)) -[2021-12-02T18:07:45] info: reframe: -[2021-12-02T18:07:45] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:45] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:45] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223869) -[2021-12-02T18:07:46] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:46] info: reframe: -[2021-12-02T18:07:46] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:46] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:07:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223870) -[2021-12-02T18:07:47] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:47] info: reframe: -[2021-12-02T18:07:47] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:47] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:47] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223877) -[2021-12-02T18:07:50] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:50] info: reframe: -[2021-12-02T18:07:50] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:50] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:07:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223878) -[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Glutamine-Binding-Protein benchmark (NB: cpu)) -[2021-12-02T18:07:52] info: reframe: -[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:52] info: reframe: [  SKIP ] (21/48) None -[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: -[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:52] info: reframe: [  SKIP ] (22/48) None -[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: -[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:52] info: reframe: [  SKIP ] (23/48) None -[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: -[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: caught reframe.core.exceptions.SkipTestError: None -[2021-12-02T18:07:52] info: reframe: [  SKIP ] (24/48) None -[2021-12-02T18:07:52] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: gpu)) -[2021-12-02T18:07:52] info: reframe: -[2021-12-02T18:07:52] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:52] debug: reframe: Selecting subconfig for 'example_system:gpu' -[2021-12-02T18:07:52] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin -[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] info: reframe: -[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up test paths -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin -[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] info: reframe: -[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] debug: reframe: Selecting subconfig for 'example_system:cpu' -[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__: Entering stage: setup -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' [clean_stagedir: True] -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__' -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin -[2021-12-02T18:07:53] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] info: reframe: -[2021-12-02T18:07:53] info: reframe: [----------] started processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:53] info: reframe: [ RUN  ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__: Entering stage: setup -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up test paths -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created stage directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' [clean_stagedir: True] -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Created output directory '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/output/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__' -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Setting up job 'rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job' (scheduler: 'slurm', launcher: 'srun') -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] info: reframe: [  HOLD ] GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin -[2021-12-02T18:07:54] info: reframe: [----------] finished processing GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ (GROMACS HECBioSim/Crambin benchmark (NB: cpu)) -[2021-12-02T18:07:54] info: reframe: -[2021-12-02T18:07:54] info: reframe: [----------] waiting for spawned checks to finish -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:07:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:08:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:09:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:10:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:11:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:12:57] info: reframe: [  OK ] (25/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 329.962s total: 330.005s] -[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.012s compile: 0.010s run: 329.962s sanity: 0.017s performance: 0.018s total: 330.005s -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:12:57] info: reframe: [  OK ] (26/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 327.534s total: 327.572s] -[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 327.534s sanity: 0.010s performance: 0.012s total: 327.572s -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:12:57] info: reframe: [  OK ] (27/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.009s run: 332.448s total: 332.487s] -[2021-12-02T18:12:57] verbose: reframe: ==> timings: setup: 0.010s compile: 0.009s run: 332.448s sanity: 0.009s performance: 0.011s total: 332.487s -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:12:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Spawned run job (id=223909) -[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile -[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: compile_wait -[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run -[2021-12-02T18:12:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Generating the run script -[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Spawned run job (id=223910) -[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:13:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Spawned run job (id=223911) -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:13:02] info: reframe: [  OK ] (28/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 335.570s total: 335.610s] -[2021-12-02T18:13:02] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 335.570s sanity: 0.010s performance: 0.012s total: 335.610s -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:13:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:14:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:15:45] info: reframe: [  OK ] (29/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 167.711s total: 472.457s] -[2021-12-02T18:15:45] verbose: reframe: ==> timings: setup: 0.011s compile: 0.010s run: 167.711s sanity: 0.008s performance: 0.013s total: 472.457s -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:15:46] info: reframe: [  OK ] (30/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 167.001s total: 473.433s] -[2021-12-02T18:15:46] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 167.001s sanity: 0.008s performance: 0.010s total: 473.433s -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:15:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:13] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:16:22] info: reframe: [  OK ] (31/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.011s run: 527.481s total: 527.521s] -[2021-12-02T18:16:22] verbose: reframe: ==> timings: setup: 0.009s compile: 0.011s run: 527.481s sanity: 0.009s performance: 0.015s total: 527.521s -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:16:23] info: reframe: [  OK ] (32/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.011s run: 526.841s total: 526.887s] -[2021-12-02T18:16:23] verbose: reframe: ==> timings: setup: 0.011s compile: 0.011s run: 526.841s sanity: 0.009s performance: 0.012s total: 526.887s -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:16:26] info: reframe: [  OK ] (33/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.010s run: 521.334s total: 521.374s] -[2021-12-02T18:16:26] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 521.334s sanity: 0.009s performance: 0.012s total: 521.374s -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:16:30] info: reframe: [  OK ] (34/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 523.465s total: 523.504s] -[2021-12-02T18:16:30] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 523.465s sanity: 0.009s performance: 0.014s total: 523.504s -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:16:32] info: reframe: [  OK ] (35/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.010s run: 540.682s total: 540.721s] -[2021-12-02T18:16:32] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 540.682s sanity: 0.010s performance: 0.011s total: 540.721s -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:16:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:17:03] info: reframe: [  OK ] (36/48) GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.009s run: 574.436s total: 574.477s] -[2021-12-02T18:17:03] verbose: reframe: ==> timings: setup: 0.011s compile: 0.009s run: 574.436s sanity: 0.012s performance: 0.014s total: 574.477s -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: compile_wait -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run -[2021-12-02T18:17:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Generating the run script -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Spawned run job (id=223926) -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:17:12] info: reframe: [  OK ] (37/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin [compile: 0.008s run: 571.024s total: 571.076s] -[2021-12-02T18:17:12] verbose: reframe: ==> timings: setup: 0.006s compile: 0.008s run: 571.024s sanity: 0.011s performance: 0.010s total: 571.076s -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: run_wait -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: sanity -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: performance -[2021-12-02T18:17:34] info: reframe: [  OK ] (38/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin [compile: 0.009s run: 594.524s total: 594.562s] -[2021-12-02T18:17:34] verbose: reframe: ==> timings: setup: 0.009s compile: 0.009s run: 594.524s sanity: 0.009s performance: 0.012s total: 594.562s -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Entering stage: cleanup -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Copying test files to output directory -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:gpu using builtin: Removing stage directory -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:17:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:18:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:19:13] info: reframe: [  OK ] (39/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.011s run: 700.412s total: 700.454s] -[2021-12-02T18:19:13] verbose: reframe: ==> timings: setup: 0.010s compile: 0.011s run: 700.412s sanity: 0.022s performance: 0.013s total: 700.454s -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:19:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:20:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:28] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:21:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:22:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:23:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:24:43] info: reframe: [  OK ] (40/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.009s run: 1026.121s total: 1026.159s] -[2021-12-02T18:24:43] verbose: reframe: ==> timings: setup: 0.010s compile: 0.009s run: 1026.121s sanity: 0.008s performance: 0.013s total: 1026.159s -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:49] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:24:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:25:12] info: reframe: [  OK ] (41/48) GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.012s run: 1053.725s total: 1053.769s] -[2021-12-02T18:25:12] verbose: reframe: ==> timings: setup: 0.011s compile: 0.012s run: 1053.725s sanity: 0.010s performance: 0.012s total: 1053.769s -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerSmallerPL____3270800_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:22] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:28] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:47] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:25:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:26:51] info: reframe: [  OK ] (42/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.022s run: 1143.273s total: 1143.332s] -[2021-12-02T18:26:51] verbose: reframe: ==> timings: setup: 0.011s compile: 0.022s run: 1143.273s sanity: 0.011s performance: 0.011s total: 1143.332s -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:26:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:08] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:27:23] info: reframe: [  OK ] (43/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1179.972s total: 1180.012s] -[2021-12-02T18:27:23] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 1179.972s sanity: 0.011s performance: 0.013s total: 1180.012s -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:23] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:24] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:29] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:27:30] info: reframe: [  OK ] (44/48) GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 1187.670s total: 1187.714s] -[2021-12-02T18:27:30] verbose: reframe: ==> timings: setup: 0.012s compile: 0.010s run: 1187.670s sanity: 0.011s performance: 0.013s total: 1187.714s -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimer____3328920_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:31] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:32] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:35] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:37] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:39] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:41] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:42] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:45] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:46] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:27:50] info: reframe: [  OK ] (45/48) GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1216.412s total: 1216.452s] -[2021-12-02T18:27:50] verbose: reframe: ==> timings: setup: 0.009s compile: 0.010s run: 1216.412s sanity: 0.012s performance: 0.015s total: 1216.452s -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:50] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:51] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:53] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:55] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:56] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:57] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:27:59] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:15] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:18] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:20] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:26] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:34] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:38] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:43] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:28:54] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:29:00] info: reframe: [  OK ] (46/48) GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.010s run: 1270.223s total: 1270.265s] -[2021-12-02T18:29:00] verbose: reframe: ==> timings: setup: 0.010s compile: 0.010s run: 1270.223s sanity: 0.009s performance: 0.013s total: 1270.265s -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Glutamine_Binding_Protein____724598_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:00] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:01] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:02] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:04] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:05] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:06] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:07] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:08] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:11] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:12] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:13] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:14] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:16] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:17] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:19] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:21] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:23] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:25] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:27] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:30] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:33] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:36] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:40] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:44] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:48] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:52] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:29:58] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:03] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:30:09] info: reframe: [  OK ] (47/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin [compile: 0.010s run: 786.365s total: 1336.270s] -[2021-12-02T18:30:09] verbose: reframe: ==> timings: setup: 0.011s compile: 0.010s run: 786.365s sanity: 0.007s performance: 0.013s total: 1336.270s -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:30:09] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_complete -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: run_wait -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: sanity -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: performance -[2021-12-02T18:30:10] info: reframe: [  OK ] (48/48) GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin [compile: 0.012s run: 1029.826s total: 1336.236s] -[2021-12-02T18:30:10] verbose: reframe: ==> timings: setup: 0.017s compile: 0.012s run: 1029.826s sanity: 0.010s performance: 0.013s total: 1336.236s -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Entering stage: cleanup -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Copying test files to output directory -[2021-12-02T18:30:10] debug: GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__cpu___singlenode___1____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__ on example_system:cpu using builtin: Removing stage directory -[2021-12-02T18:30:10] info: reframe: [----------] all spawned checks have finished - -[2021-12-02T18:30:10] info: reframe: [  PASSED  ] Ran 24/48 test case(s) from 48 check(s) (0 failure(s), 24 skipped) -[2021-12-02T18:30:10] info: reframe: [==========] Finished on Thu Dec 2 18:30:10 2021 -[2021-12-02T18:30:10] info: reframe: Run report saved in '/home/casparl/.reframe/reports/run-report.json' -[2021-12-02T18:30:10] info: reframe: Log file(s) saved in '/gpfs/home4/casparl/EESSI/software-layer/tests/reframe/eessi-checks/applications/reframe.log' diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 74a01487f6..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=1280 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 54261ad0a3..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=1280 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index d1743c1bca..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=512 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index b1162d0f51..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=512 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 097a0b713b..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=1280 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 4479735894..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=1280 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 710ca6ee13..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=512 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p thin -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index cdf1cc7257..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/cpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=512 -#SBATCH --ntasks-per-node=128 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_cpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p thin -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 01e854eba6..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=720 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index b679789818..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=720 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index f57ad69f18..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=288 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index ec3a114e1c..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=288 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRDimerPair____12073300_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRDimerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index d086be4d4c..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=720 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index c4e6a5087d..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=720 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___large___10____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh deleted file mode 100755 index 71e463274e..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job" -#SBATCH --ntasks=288 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_3_foss_2021a___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021.3-foss-2021a -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index d83fb307e6..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/gpu/builtin/GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=288 -#SBATCH --ntasks-per-node=72 -#SBATCH --cpus-per-task=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_hEGFRtetramerPair____20983100_0__0_001__cpu___small___4____example_system_gpu____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p gpu --gpus-per-node 4 --exclusive -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/hEGFRtetramerPair/benchmark.tpr -srun gmx_mpi mdrun -nb cpu -s benchmark.tpr diff --git a/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh b/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh deleted file mode 100755 index 305e1f85e3..0000000000 --- a/tests/reframe/eessi-checks/applications/stage/example_system/thin/builtin/GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2__/rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.sh +++ /dev/null @@ -1,9 +0,0 @@ -#!/bin/bash -#SBATCH --job-name="rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job" -#SBATCH --ntasks=1 -#SBATCH --output=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.out -#SBATCH --error=rfm_GROMACS_EESSI___HECBioSim_Crambin____204107_0__0_001__gpu___example_system_thin____builtin____GROMACS_2021_foss_2021a_PLUMED_2_7_2___job.err -#SBATCH -p cpu -module load GROMACS/2021-foss-2021a-PLUMED-2.7.2 -curl -LJO https://github.com/victorusu/GROMACS_Benchmark_Suite/raw/1.0.0/HECBioSim/Crambin/benchmark.tpr -srun gmx_mpi mdrun -nb gpu -s benchmark.tpr From b05b01154459ee6a90a439890c6b2d3cefc729a1 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 8 Dec 2021 18:24:57 +0100 Subject: [PATCH 05/14] Added tags. Still do: tags that represent computation footprint. Difficult, because it depends on what is in the cscs_checks... --- .../applications/gromacs_check.py | 250 +----------------- 1 file changed, 12 insertions(+), 238 deletions(-) diff --git a/tests/reframe/eessi-checks/applications/gromacs_check.py b/tests/reframe/eessi-checks/applications/gromacs_check.py index 1027999ac8..b23c788885 100644 --- a/tests/reframe/eessi-checks/applications/gromacs_check.py +++ b/tests/reframe/eessi-checks/applications/gromacs_check.py @@ -14,8 +14,9 @@ class GROMACS_EESSI(gromacs_check): scale = parameter([ ('singlenode', 1), - ('small', 4), - ('large', 10)]) + ('n_small', 4), + ('n_medium', 8), + ('n_large', 16)]) module_info = parameter(find_modules('GROMACS', environ_mapping={r'.*': 'builtin'})) executable_opts += ['-dlb yes', '-ntomp 1', '-npme -1'] @@ -32,6 +33,15 @@ def set_test_scale(self): scale_variant, self.num_nodes = self.scale self.tags.add(scale_variant) + # Set correct tags for monitoring & CI + @run_after('init') + def set_test_purpose(self): + # Run all tests from the testlib for monitoring + self.tags.add('monitoring') + # Select one test for CI + if self.benchmark_info[0] == 'HECBioSim/hEGFRDimer': + self.tags.add('CI') + # Skip testing for when nb_impl=gpu and this is not a GPU node @run_after('setup') def skip_nb_impl_gpu_on_cpu_nodes(self): @@ -50,239 +60,3 @@ def skip_gpu_test_on_cpu_nodes(self): def set_num_tasks(self): hooks.auto_assign_num_tasks_MPI(test = self, num_nodes = self.num_nodes) -# @run_after('init') -# def set_test_scale(self): -# scale_variant, self.num_nodes = self.scale -# self.tags.add(scale_variant) - -# modules = ['GROMACS'] -# maintainers = ['VH', 'VK'] -# use_multithreading = False -# extra_resources = { -# 'switches': { -# 'num_switches': 1 -# } -# } -# executable_opts += ['-dlb yes', '-ntomp 1', '-npme -1'] -# valid_prog_environs = ['builtin'] -# -# # CSCS-specific parameterization -# num_nodes = parameter([1, 2, 4, 6, 8, 16]) -# allref = { -# 1: { -# 'sm_60': { -# 'HECBioSim/Crambin': (195.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (78.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (8.5, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (9.2, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (3.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Crambin': (116.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (38.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (4.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (8.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/Crambin': (320.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (120.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (16.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (31.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (7.0, None, None, 'ns/day'), -# }, -# }, -# 2: { -# 'sm_60': { -# 'HECBioSim/Crambin': (202.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (111.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (15.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (18.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (6.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Crambin': (200.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (65.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (8.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (13.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (4.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/Crambin': (355.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (210.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (31.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (53.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (13.0, None, None, 'ns/day'), -# }, -# }, -# 4: { -# 'sm_60': { -# 'HECBioSim/Crambin': (200.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (133.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (22.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (28.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (10.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (5.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Crambin': (260.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (111.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (15.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (23.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (7.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (3.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/Crambin': (340.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (230.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (56.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (80.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (25.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (11.0, None, None, 'ns/day'), -# }, -# }, -# 6: { -# 'sm_60': { -# 'HECBioSim/Crambin': (213.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (142.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (28.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (35.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (13.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (8.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Crambin': (308.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (127.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (22.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (29.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (9.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (5.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/Glutamine-Binding-Protein': (240.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (75.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (110.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (33.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (13.0, None, None, 'ns/day'), -# }, -# }, -# 8: { -# 'sm_60': { -# 'HECBioSim/Crambin': (206.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (149.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (37.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (39.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (16.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (9.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Crambin': (356.0, None, None, 'ns/day'), -# 'HECBioSim/Glutamine-Binding-Protein': (158.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (28.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (39.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (11.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (6.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/Glutamine-Binding-Protein': (250.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (80.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (104.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (43.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (20.0, None, None, 'ns/day'), -# }, -# }, -# 16: { -# 'sm_60': { -# 'HECBioSim/Glutamine-Binding-Protein': (154.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (43.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (54.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (21.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (14.0, None, None, 'ns/day'), -# }, -# 'broadwell': { -# 'HECBioSim/Glutamine-Binding-Protein': (200.0, None, None, 'ns/day'), # noqa: E501 -# 'HECBioSim/hEGFRDimer': (44.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (54.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (19.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (10.0, None, None, 'ns/day'), -# }, -# 'zen2': { -# 'HECBioSim/hEGFRDimer': (82.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerSmallerPL': (70.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRDimerPair': (49.0, None, None, 'ns/day'), -# 'HECBioSim/hEGFRtetramerPair': (25.0, None, None, 'ns/day'), -# }, -# } -# } -# -# @run_after('init') -# def setup_filtering_criteria(self): -# # Update test's description -# self.descr += f' ({self.num_nodes} node(s))' -# -# # Setup system filtering -# valid_systems = { -# 'cpu': { -# 1: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], -# 2: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], -# 4: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], -# 6: ['daint:mc', 'dom:mc', 'eiger:mc', 'pilatus:mc'], -# 8: ['daint:mc', 'eiger:mc'], -# 16: ['daint:mc', 'eiger:mc'] -# }, -# 'gpu': { -# 1: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], -# 2: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], -# 4: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], -# 6: ['daint:gpu', 'dom:gpu', 'eiger:gpu', 'pilatus:gpu'], -# 8: ['daint:gpu', 'eiger:gpu'], -# 16: ['daint:gpu', 'eiger:gpu'] -# } -# } -# try: -# self.valid_systems = valid_systems[self.nb_impl][self.num_nodes] -# except KeyError: -# self.valid_systems = [] -# -# # Setup prog env. filtering -# if self.current_system.name in ('eiger', 'pilatus'): -# self.valid_prog_environs = ['cpeGNU'] -# -# if self.num_nodes in (6, 16): -# self.tags |= {'production'} -# if (self.nb_impl == 'gpu' and -# self.bench_name == 'HECBioSim/hEGFRDimerSmallerPL'): -# self.tags |= {'maintenance'} -# -# @run_before('run') -# def setup_run(self): -# self.skip_if_no_procinfo() -# -# # Setup GPU run -# if self.nb_impl == 'gpu': -# self.num_gpus_per_node = 1 -# self.variables = {'CRAY_CUDA_MPS': '1'} -# -# proc = self.current_partition.processor -# -# # Choose arch; we set explicitly the GPU arch, since there is no -# # auto-detection -# arch = proc.arch -# if self.current_partition.fullname in ('daint:gpu', 'dom:gpu'): -# arch = 'sm_60' -# -# try: -# found = self.allref[self.num_nodes][arch][self.bench_name] -# except KeyError: -# self.skip(f'Configuration with {self.num_nodes} node(s) of ' -# f'{self.bench_name!r} is not supported on {arch!r}') -# -# # Setup performance references -# self.reference = { -# '*': { -# 'perf': self.allref[self.num_nodes][arch][self.bench_name] -# } -# } -# -# # Setup parallel run -# self.num_tasks_per_node = proc.num_cores -# self.num_tasks = self.num_nodes * self.num_tasks_per_node From 396c4d121d95d274cbc991e7e59e082e64b6a39f Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 15 Dec 2021 08:56:01 +0000 Subject: [PATCH 06/14] More clear skip messages. Added config for magic castle cluster --- tests/reframe/config/settings_magic_castle.py | 88 +++++++++++++++++++ .../applications/gromacs_check.py | 10 +-- tests/reframe/eessi_utils/hooks.py | 6 +- 3 files changed, 95 insertions(+), 9 deletions(-) create mode 100644 tests/reframe/config/settings_magic_castle.py diff --git a/tests/reframe/config/settings_magic_castle.py b/tests/reframe/config/settings_magic_castle.py new file mode 100644 index 0000000000..2eb8dcf9fb --- /dev/null +++ b/tests/reframe/config/settings_magic_castle.py @@ -0,0 +1,88 @@ +site_configuration = { + 'systems': [ + { + 'name': 'example_system', + 'descr': 'This is just an example system', + 'modules_system': 'lmod', + 'hostnames': ['login', 'node'], + 'partitions': [ + { + 'name': 'cpu', + 'scheduler': 'slurm', + 'launcher': 'mpirun', + 'access': ['-p cpubase_bycore_b1 --exclusive --mem=94515M'], +# 'access': ['-p cpubase_bycore_b1 --exclusive --mem=100000M'], + 'environs': ['builtin'], + 'max_jobs': 4, + 'processor': { + 'num_cpus': 36, + }, + 'descr': 'normal CPU partition' + }, +# { +# 'name': 'gpu', +# 'descr': 'GPU partition', +# 'scheduler': 'slurm', +# 'access': ['-p gpu --gpus-per-node 4 --exclusive'], +# 'environs': ['builtin'], +# 'max_jobs': 10, +# 'launcher': 'srun', +# 'processor': { +# 'num_cpus': 72, +# }, +# 'devices': [ +# { +# 'type': 'gpu', +# 'num_devices': 4, +# }, +# ], +# }, + ] + }, + ], + 'environments': [ + { + 'name': 'builtin', + 'cc': 'cc', + 'cxx': '', + 'ftn': '', + }, + ], + 'logging': [ + { + 'level': 'debug', + 'handlers': [ + { + 'type': 'stream', + 'name': 'stdout', + 'level': 'info', + 'format': '%(message)s' + }, + { + 'type': 'file', + 'name': 'reframe.log', + 'level': 'debug', + 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 + 'append': False + } + ], + 'handlers_perflog': [ + { + 'type': 'filelog', + 'prefix': '%(check_system)s/%(check_partition)s', + 'level': 'info', + 'format': ( + '%(check_job_completion_time)s|reframe %(version)s|' + '%(check_info)s|jobid=%(check_jobid)s|' + '%(check_perf_var)s=%(check_perf_value)s|' + 'ref=%(check_perf_ref)s ' + '(l=%(check_perf_lower_thres)s, ' + 'u=%(check_perf_upper_thres)s)|' + '%(check_perf_unit)s' + ), + 'append': True + } + ] + } + ], +} diff --git a/tests/reframe/eessi-checks/applications/gromacs_check.py b/tests/reframe/eessi-checks/applications/gromacs_check.py index b23c788885..562cf8b227 100644 --- a/tests/reframe/eessi-checks/applications/gromacs_check.py +++ b/tests/reframe/eessi-checks/applications/gromacs_check.py @@ -8,13 +8,14 @@ from hpctestlib.sciapps.gromacs.benchmarks import gromacs_check import eessi_utils.hooks as hooks +import eessi_utils.utils as utils @rfm.simple_test class GROMACS_EESSI(gromacs_check): scale = parameter([ ('singlenode', 1), - ('n_small', 4), + ('n_small', 2), ('n_medium', 8), ('n_large', 16)]) module_info = parameter(find_modules('GROMACS', environ_mapping={r'.*': 'builtin'})) @@ -46,8 +47,8 @@ def set_test_purpose(self): @run_after('setup') def skip_nb_impl_gpu_on_cpu_nodes(self): self.skip_if( - self.nb_impl == 'gpu') and (utils.is_gpu_present(self), - "Skipping nb_impl=gpu variant on non-GPU nodes" + (self.nb_impl == 'gpu' and not utils.is_gpu_present(self)), + "Skipping test variant with non-bonded interactions on GPUs, as this partition (%s) does not have GPU nodes" % self.current_partition.name ) # Skip testing GPU-based modules on CPU-based nodes @@ -58,5 +59,4 @@ def skip_gpu_test_on_cpu_nodes(self): # Assign num_tasks, num_tasks_per_node and num_cpus_per_task automatically based on current partition's num_cpus and gpus @run_after('setup') def set_num_tasks(self): - hooks.auto_assign_num_tasks_MPI(test = self, num_nodes = self.num_nodes) - + hooks.auto_assign_num_tasks_MPI(test = self, num_nodes = self.num_nodes) diff --git a/tests/reframe/eessi_utils/hooks.py b/tests/reframe/eessi_utils/hooks.py index 418da994c5..a033c0c87d 100644 --- a/tests/reframe/eessi_utils/hooks.py +++ b/tests/reframe/eessi_utils/hooks.py @@ -5,15 +5,13 @@ def skip_cpu_test_on_gpu_nodes(test: rfm.RegressionTest): '''Skip test if GPUs are present, but no CUDA is required''' skip = ( utils.is_gpu_present(test) and not utils.is_cuda_required(test) ) if skip: - print("GPU is present on this partition, skipping CPU-based test") - test.skip_if(True) + test.skip_if(True, "GPU is present on this partition (%s), skipping CPU-based test" % test.current_partition.name) def skip_gpu_test_on_cpu_nodes(test: rfm.RegressionTest): '''Skip test if CUDA is required, but no GPU is present''' skip = ( utils.is_cuda_required(test) and not utils.is_gpu_present(test) ) if skip: - print("Test requires CUDA, but no GPU is present in this partition. Skipping test...") - test.skip_if(True, "Test requires CUDA, but no GPU is present in this partition. Skipping test...") + test.skip_if(True, "Test requires CUDA, but no GPU is present in this partition (%s). Skipping test..." % test.current_partition.name) def auto_assign_num_tasks_MPI(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: '''Automatically sets num_tasks, tasks_per_node and cpus_per_task based on the current partitions num_cpus, number of GPUs and test.num_nodes. For GPU tests, one task per GPU is set, and num_cpus_per_task is based on the ratio of CPU cores/GPUs. For CPU tests, one task per CPU is set, and num_cpus_per_task is set to 1. Total task count is determined based on the number of nodes to be used in the test. Behaviour of this function is (usually) sensible for pure MPI tests.''' From 051edac4e35e4dba728b1aca6181eb2816fcab67 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 15 Dec 2021 12:03:03 +0000 Subject: [PATCH 07/14] Would like to use remote CPU detection, but its not working right now. So still specify by hand... --- tests/reframe/config/settings_magic_castle.py | 6 +++++- 1 file changed, 5 insertions(+), 1 deletion(-) diff --git a/tests/reframe/config/settings_magic_castle.py b/tests/reframe/config/settings_magic_castle.py index 2eb8dcf9fb..2e12d2304e 100644 --- a/tests/reframe/config/settings_magic_castle.py +++ b/tests/reframe/config/settings_magic_castle.py @@ -11,7 +11,6 @@ 'scheduler': 'slurm', 'launcher': 'mpirun', 'access': ['-p cpubase_bycore_b1 --exclusive --mem=94515M'], -# 'access': ['-p cpubase_bycore_b1 --exclusive --mem=100000M'], 'environs': ['builtin'], 'max_jobs': 4, 'processor': { @@ -85,4 +84,9 @@ ] } ], + 'general': [ + { + 'remote_detect': True, + } + ], } From 3176bb272c66bb2ae0f40198c7252c6476647083 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 15 Dec 2021 12:14:39 +0000 Subject: [PATCH 08/14] Probably not the most elegant, but for now: just rais error and quit completely if num_cpus is not available from the config and is not autodetected --- tests/reframe/eessi_utils/hooks.py | 2 ++ 1 file changed, 2 insertions(+) diff --git a/tests/reframe/eessi_utils/hooks.py b/tests/reframe/eessi_utils/hooks.py index a033c0c87d..ac5d87ee9b 100644 --- a/tests/reframe/eessi_utils/hooks.py +++ b/tests/reframe/eessi_utils/hooks.py @@ -15,6 +15,8 @@ def skip_gpu_test_on_cpu_nodes(test: rfm.RegressionTest): def auto_assign_num_tasks_MPI(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: '''Automatically sets num_tasks, tasks_per_node and cpus_per_task based on the current partitions num_cpus, number of GPUs and test.num_nodes. For GPU tests, one task per GPU is set, and num_cpus_per_task is based on the ratio of CPU cores/GPUs. For CPU tests, one task per CPU is set, and num_cpus_per_task is set to 1. Total task count is determined based on the number of nodes to be used in the test. Behaviour of this function is (usually) sensible for pure MPI tests.''' + if test.current_partition.processor.num_cpus is None: + raise AttributeError("This test requires the number of CPUs to be known for the partition it runs on. Check that processor information is either autodetected (https://reframe-hpc.readthedocs.io/en/stable/configure.html#proc-autodetection), or manually set in the ReFrame configuration file (see https://reframe-hpc.readthedocs.io/en/stable/config_reference.html?highlight=processor%20info#processor-info).") if utils.is_cuda_required(test): test.num_tasks_per_node = utils.get_num_gpus(test) test.num_cpus_per_task = int(test.current_partition.processor.num_cpus / test.num_tasks_per_node) From 9f5a9e5df00cebe72948bc2c6d15b5e35aff26bd Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 6 Jan 2022 10:35:37 +0100 Subject: [PATCH 09/14] update setttings files, remove system specific files --- tests/reframe/config/settings_cartesius.py | 119 ------------------ tests/reframe/config/settings_magic_castle.py | 25 +--- 2 files changed, 5 insertions(+), 139 deletions(-) delete mode 100644 tests/reframe/config/settings_cartesius.py diff --git a/tests/reframe/config/settings_cartesius.py b/tests/reframe/config/settings_cartesius.py deleted file mode 100644 index cb939ba3e1..0000000000 --- a/tests/reframe/config/settings_cartesius.py +++ /dev/null @@ -1,119 +0,0 @@ -site_configuration = { - 'systems': [ - { - 'name': 'example_system', - 'descr': 'This is just an example system', - 'modules_system': 'tmod4', - 'hostnames': ['login', 'int', 'tcn', 'gcn'], - 'partitions': [ - { - 'name': 'short', - 'scheduler': 'slurm', - 'launcher': 'srun', - 'access': ['-p short --constraint=haswell'], - 'environs': ['builtin', 'foss', 'container'], - 'container_platforms': [ - { - 'type': 'Singularity', - 'modules': [], - 'variables': [['SLURM_MPI_TYPE', 'pmix']] - } - ], - 'processor': { - 'num_cpus': 24, - 'num_sockets': 2, - 'num_cpus_per_socket': 12, - }, - 'descr': 'normal partition' - }, - { - 'name': 'gpu', - 'descr': 'GPU nodes (K40) ', - 'scheduler': 'slurm', - 'access': ['-p gpu'], - 'environs': ['builtin', 'fosscuda'], - 'max_jobs': 100, - 'launcher': 'srun', - 'processor': { - 'num_cpus': 16, - 'num_sockets': 2, - 'num_cpus_per_socket': 8, - 'arch': 'ivybridge', - }, - 'devices': [ - { - # on Cartesius it is not allowed to select the number of gpus with gres - # the nodes are always allocated exclusively - 'type': 'gpu', - 'num_devices': 2, - }, - ], - }, - ] - }, - ], - 'environments': [ - { - 'name': 'foss', - 'modules': ['foss/2020a'], - 'cc': 'mpicc', - 'cxx': 'mpicxx', - 'ftn': 'mpifort', - }, - { - 'name': 'fosscuda', - 'modules': ['fosscuda/2020a'], - 'cc': 'mpicc', - 'cxx': 'mpicxx', - 'ftn': 'mpifort', - }, - { - 'name': 'container', - 'modules': [], - }, - { - 'name': 'builtin', - 'modules': ['2020'], - 'cc': 'cc', - 'cxx': '', - 'ftn': '', - }, - ], - 'logging': [ - { - 'level': 'debug', - 'handlers': [ - { - 'type': 'stream', - 'name': 'stdout', - 'level': 'info', - 'format': '%(message)s' - }, - { - 'type': 'file', - 'name': 'reframe.log', - 'level': 'debug', - 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 - 'append': False - } - ], - 'handlers_perflog': [ - { - 'type': 'filelog', - 'prefix': '%(check_system)s/%(check_partition)s', - 'level': 'info', - 'format': ( - '%(check_job_completion_time)s|reframe %(version)s|' - '%(check_info)s|jobid=%(check_jobid)s|' - '%(check_perf_var)s=%(check_perf_value)s|' - 'ref=%(check_perf_ref)s ' - '(l=%(check_perf_lower_thres)s, ' - 'u=%(check_perf_upper_thres)s)|' - '%(check_perf_unit)s' - ), - 'append': True - } - ] - } - ], -} diff --git a/tests/reframe/config/settings_magic_castle.py b/tests/reframe/config/settings_magic_castle.py index 2e12d2304e..03c76806ec 100644 --- a/tests/reframe/config/settings_magic_castle.py +++ b/tests/reframe/config/settings_magic_castle.py @@ -1,8 +1,9 @@ +# This is an example configuration file site_configuration = { 'systems': [ { - 'name': 'example_system', - 'descr': 'This is just an example system', + 'name': 'Magic Castle', + 'descr': 'The Magic Castle instance as it was used in the EESSI hackathon in dec 2021, on AWS', 'modules_system': 'lmod', 'hostnames': ['login', 'node'], 'partitions': [ @@ -10,6 +11,8 @@ 'name': 'cpu', 'scheduler': 'slurm', 'launcher': 'mpirun', + # By default, the Magic Castle cluster only allocates a small amount of memory + # Thus we request the full memory explicitely 'access': ['-p cpubase_bycore_b1 --exclusive --mem=94515M'], 'environs': ['builtin'], 'max_jobs': 4, @@ -18,24 +21,6 @@ }, 'descr': 'normal CPU partition' }, -# { -# 'name': 'gpu', -# 'descr': 'GPU partition', -# 'scheduler': 'slurm', -# 'access': ['-p gpu --gpus-per-node 4 --exclusive'], -# 'environs': ['builtin'], -# 'max_jobs': 10, -# 'launcher': 'srun', -# 'processor': { -# 'num_cpus': 72, -# }, -# 'devices': [ -# { -# 'type': 'gpu', -# 'num_devices': 4, -# }, -# ], -# }, ] }, ], From b01511f570f087c16a2bed4d7ee80a968d8e1228 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 6 Jan 2022 10:37:35 +0100 Subject: [PATCH 10/14] Remove settings file, since we already have the magic castle settings file as example --- tests/reframe/config/settings.py | 87 -------------------------------- 1 file changed, 87 deletions(-) delete mode 100644 tests/reframe/config/settings.py diff --git a/tests/reframe/config/settings.py b/tests/reframe/config/settings.py deleted file mode 100644 index 868012b0e6..0000000000 --- a/tests/reframe/config/settings.py +++ /dev/null @@ -1,87 +0,0 @@ -site_configuration = { - 'systems': [ - { - 'name': 'example_system', - 'descr': 'This is just an example system', - 'modules_system': 'lmod', - 'hostnames': ['login', 'int', 'tcn', 'gcn'], - 'partitions': [ - { - 'name': 'cpu', - 'scheduler': 'slurm', - 'launcher': 'srun', - 'access': ['-p thin'], - 'environs': ['builtin'], - 'max_jobs': 10, - 'processor': { - 'num_cpus': 128, - }, - 'descr': 'normal CPU partition' - }, - { - 'name': 'gpu', - 'descr': 'GPU partition', - 'scheduler': 'slurm', - 'access': ['-p gpu --gpus-per-node 4 --exclusive'], - 'environs': ['builtin'], - 'max_jobs': 10, - 'launcher': 'srun', - 'processor': { - 'num_cpus': 72, - }, - 'devices': [ - { - 'type': 'gpu', - 'num_devices': 4, - }, - ], - }, - ] - }, - ], - 'environments': [ - { - 'name': 'builtin', - 'cc': 'cc', - 'cxx': '', - 'ftn': '', - }, - ], - 'logging': [ - { - 'level': 'debug', - 'handlers': [ - { - 'type': 'stream', - 'name': 'stdout', - 'level': 'info', - 'format': '%(message)s' - }, - { - 'type': 'file', - 'name': 'reframe.log', - 'level': 'debug', - 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 - 'append': False - } - ], - 'handlers_perflog': [ - { - 'type': 'filelog', - 'prefix': '%(check_system)s/%(check_partition)s', - 'level': 'info', - 'format': ( - '%(check_job_completion_time)s|reframe %(version)s|' - '%(check_info)s|jobid=%(check_jobid)s|' - '%(check_perf_var)s=%(check_perf_value)s|' - 'ref=%(check_perf_ref)s ' - '(l=%(check_perf_lower_thres)s, ' - 'u=%(check_perf_upper_thres)s)|' - '%(check_perf_unit)s' - ), - 'append': True - } - ] - } - ], -} From cd76266b58eca23a765e4d753dd819616e55e4fb Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 6 Jan 2022 10:38:52 +0100 Subject: [PATCH 11/14] Now that ReFrame supports describing processor topology in the config file, this is no longer needed --- tests/reframe/config/system_properties.py | 2 -- 1 file changed, 2 deletions(-) delete mode 100644 tests/reframe/config/system_properties.py diff --git a/tests/reframe/config/system_properties.py b/tests/reframe/config/system_properties.py deleted file mode 100644 index b27bc7c56c..0000000000 --- a/tests/reframe/config/system_properties.py +++ /dev/null @@ -1,2 +0,0 @@ - -ncorespernode=16 From 36f9622b29eca8b4e5d837e3bfec17f56ac7d7a4 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Thu, 6 Jan 2022 10:43:55 +0100 Subject: [PATCH 12/14] removed MPI hello world test, it was just there because I wanted to run something very basic since I had trouble with the GROMACS test --- tests/reframe/eessi-checks/prgenv/mpi.py | 20 --------- .../eessi-checks/prgenv/src/mpi_hello_world.c | 43 ------------------- 2 files changed, 63 deletions(-) delete mode 100644 tests/reframe/eessi-checks/prgenv/mpi.py delete mode 100644 tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c diff --git a/tests/reframe/eessi-checks/prgenv/mpi.py b/tests/reframe/eessi-checks/prgenv/mpi.py deleted file mode 100644 index df1a06483c..0000000000 --- a/tests/reframe/eessi-checks/prgenv/mpi.py +++ /dev/null @@ -1,20 +0,0 @@ -import os -import reframe as rfm -import reframe.utility.sanity as sn - -# Try to use an import to define all site-specific things -# import system_properties - -@rfm.simple_test -class MpiHelloWorld(rfm.RegressionTest): - def __init__(self): - # We don't define these here to keep tests generic - # Sensible systems & programming environments should be defined in your site configuration file - self.valid_systems = ['*'] - self.valid_prog_environs = ['*'] - - self.sourcepath = 'mpi_hello_world.c' - self.maintainers = ['casparvl'] - self.num_tasks_per_node = -2 -# self.num_tasks_per_node = system_properties.ncorespernode - self.num_tasks_per_node = 16 diff --git a/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c b/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c deleted file mode 100644 index 35458d5d68..0000000000 --- a/tests/reframe/eessi-checks/prgenv/src/mpi_hello_world.c +++ /dev/null @@ -1,43 +0,0 @@ -#include -#include -#include - -#define MSG_SIZE_MAX 255 - - -int main(int argc, char **argv) -{ - const char *msg = "Hello, World!"; - char msg_buff[MSG_SIZE_MAX+1]; - size_t msg_len = strnlen(msg, MSG_SIZE_MAX); - int rank, num_tasks, i; - int dest = 0; - int tag = 0; - int nr_correct = 0; - MPI_Status status; - - MPI_Init(&argc, &argv); - MPI_Comm_size(MPI_COMM_WORLD, &num_tasks); - MPI_Comm_rank(MPI_COMM_WORLD, &rank); - if (num_tasks < 2) { - fprintf(stderr, "Not enough tasks to run the test.\n"); - MPI_Finalize(); - return 1; - } - - if (rank != 0) { - strncpy(msg_buff, msg, MSG_SIZE_MAX); - MPI_Send(msg_buff, msg_len+1, MPI_CHAR, dest, tag, MPI_COMM_WORLD); - } else { - for (i = 1; i < num_tasks; i++) { - MPI_Recv(msg_buff, msg_len+1, MPI_CHAR, - i, tag, MPI_COMM_WORLD, &status); - if (!strncmp(msg, msg_buff, MSG_SIZE_MAX)) - nr_correct++; - } - printf("Received correct messages from %d processes.\n", nr_correct); - } - - MPI_Finalize(); - return 0; -} From f198d961713b008ad9ef83540b858cfc043dd726 Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 23 Nov 2022 12:58:20 +0100 Subject: [PATCH 13/14] Split the auto-assign hook into two separate ones. For GROMACS test on a GPU node, but with nb_impl on CPU, you still want to launch with one process per CPU core --- .../applications/gromacs_check.py | 22 +++++++++++-- tests/reframe/eessi_utils/hooks.py | 32 +++++++++++++++---- 2 files changed, 45 insertions(+), 9 deletions(-) diff --git a/tests/reframe/eessi-checks/applications/gromacs_check.py b/tests/reframe/eessi-checks/applications/gromacs_check.py index 562cf8b227..5c5fd4dfd6 100644 --- a/tests/reframe/eessi-checks/applications/gromacs_check.py +++ b/tests/reframe/eessi-checks/applications/gromacs_check.py @@ -20,7 +20,13 @@ class GROMACS_EESSI(gromacs_check): ('n_large', 16)]) module_info = parameter(find_modules('GROMACS', environ_mapping={r'.*': 'builtin'})) - executable_opts += ['-dlb yes', '-ntomp 1', '-npme -1'] + omp_num_threads = 1 + executable_opts += ['-dlb yes', '-ntomp %s' % omp_num_threads, '-npme -1'] + variables = { + 'OMP_NUM_THREADS': '%s' % omp_num_threads, + } + + time_limit = '30m' @run_after('init') def apply_module_info(self): @@ -51,12 +57,24 @@ def skip_nb_impl_gpu_on_cpu_nodes(self): "Skipping test variant with non-bonded interactions on GPUs, as this partition (%s) does not have GPU nodes" % self.current_partition.name ) + # Sckip testing when nb_impl=gpu and this is not a GPU build of GROMACS + @run_after('setup') + def skip_nb_impl_gpu_on_non_cuda_builds(self): + self.skip_if( + (self.nb_impl == 'gpu' and not utils.is_cuda_required(self)), + "Skipping test variant with non-bonded interaction on GPUs, as this GROMACS was not build with GPU support" + ) + # Skip testing GPU-based modules on CPU-based nodes @run_after('setup') def skip_gpu_test_on_cpu_nodes(self): hooks.skip_gpu_test_on_cpu_nodes(self) # Assign num_tasks, num_tasks_per_node and num_cpus_per_task automatically based on current partition's num_cpus and gpus + # Only when running nb_impl on GPU do we want one task per GPU @run_after('setup') def set_num_tasks(self): - hooks.auto_assign_num_tasks_MPI(test = self, num_nodes = self.num_nodes) + if(self.nb_impl == 'gpu'): + hooks.assign_one_task_per_gpu(test = self, num_nodes = self.num_nodes) + else: + hooks.assign_one_task_per_cpu(test = self, num_nodes = self.num_nodes) diff --git a/tests/reframe/eessi_utils/hooks.py b/tests/reframe/eessi_utils/hooks.py index ac5d87ee9b..da49c8b48d 100644 --- a/tests/reframe/eessi_utils/hooks.py +++ b/tests/reframe/eessi_utils/hooks.py @@ -1,6 +1,13 @@ import reframe as rfm import eessi_utils.utils as utils +processor_info_missing = '''This test requires the number of CPUs to be known for the partition it runs on. +Check that processor information is either autodetected +(see https://reframe-hpc.readthedocs.io/en/stable/configure.html#proc-autodetection), +or manually set in the ReFrame configuration file +(see https://reframe-hpc.readthedocs.io/en/stable/config_reference.html?highlight=processor%20info#processor-info). +''' + def skip_cpu_test_on_gpu_nodes(test: rfm.RegressionTest): '''Skip test if GPUs are present, but no CUDA is required''' skip = ( utils.is_gpu_present(test) and not utils.is_cuda_required(test) ) @@ -13,14 +20,25 @@ def skip_gpu_test_on_cpu_nodes(test: rfm.RegressionTest): if skip: test.skip_if(True, "Test requires CUDA, but no GPU is present in this partition (%s). Skipping test..." % test.current_partition.name) +def assign_one_task_per_cpu(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: + '''Sets num_tasks_per_node and num_cpus_per_task such that it will run one task per core''' + if test.current_partition.processor.num_cpus is None: + raise AttributeError(processor_info_missing) + test.num_tasks_per_node = test.current_partition.processor.num_cpus + test.num_cpus_per_task = 1 + test.num_tasks = num_nodes * test.num_tasks_per_node + +def assign_one_task_per_gpu(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: + '''Sets num_tasks_per_node to the number of gpus, and num_cpus_per_task to the number of CPUs available per GPU in this partition''' + if test.current_partition.processor.num_cpus is None: + raise AttributeError(processor_info_missing) + test.num_tasks_per_node = utils.get_num_gpus(test) + test.num_cpus_per_task = int(test.current_partition.processor.num_cpus / test.num_tasks_per_node) + test.num_tasks = num_nodes * test.num_tasks_per_node + def auto_assign_num_tasks_MPI(test: rfm.RegressionTest, num_nodes: int) -> rfm.RegressionTest: '''Automatically sets num_tasks, tasks_per_node and cpus_per_task based on the current partitions num_cpus, number of GPUs and test.num_nodes. For GPU tests, one task per GPU is set, and num_cpus_per_task is based on the ratio of CPU cores/GPUs. For CPU tests, one task per CPU is set, and num_cpus_per_task is set to 1. Total task count is determined based on the number of nodes to be used in the test. Behaviour of this function is (usually) sensible for pure MPI tests.''' - if test.current_partition.processor.num_cpus is None: - raise AttributeError("This test requires the number of CPUs to be known for the partition it runs on. Check that processor information is either autodetected (https://reframe-hpc.readthedocs.io/en/stable/configure.html#proc-autodetection), or manually set in the ReFrame configuration file (see https://reframe-hpc.readthedocs.io/en/stable/config_reference.html?highlight=processor%20info#processor-info).") if utils.is_cuda_required(test): - test.num_tasks_per_node = utils.get_num_gpus(test) - test.num_cpus_per_task = int(test.current_partition.processor.num_cpus / test.num_tasks_per_node) + assign_one_task_per_gpu(test, num_nodes) else: - test.num_tasks_per_node = test.current_partition.processor.num_cpus - test.num_cpus_per_task = 1 - test.num_tasks = num_nodes * test.num_tasks_per_node + assign_one_task_per_cpu(test, num_nodes) From ae91ff9303b9c268292810cd38c68b728d5341db Mon Sep 17 00:00:00 2001 From: Caspar van Leeuwen Date: Wed, 23 Nov 2022 13:53:48 +0100 Subject: [PATCH 14/14] Add an example config file for a system with GPUs --- tests/reframe/config/settings_example.py | 98 ++++++++++++++++++++++++ 1 file changed, 98 insertions(+) create mode 100644 tests/reframe/config/settings_example.py diff --git a/tests/reframe/config/settings_example.py b/tests/reframe/config/settings_example.py new file mode 100644 index 0000000000..2ac54a23b8 --- /dev/null +++ b/tests/reframe/config/settings_example.py @@ -0,0 +1,98 @@ +from os import environ +username = environ.get('USER') + +# This is an example configuration file +site_configuration = { + 'systems': [ + { + 'name': 'examle', + 'descr': 'Example cluster', + 'modules_system': 'lmod', + 'hostnames': ['int*','tcn*'], + 'stagedir': f'/tmp/reframe_output/staging', + 'partitions': [ + { + 'name': 'cpu', + 'scheduler': 'slurm', + 'launcher': 'mpirun', + 'access': ['-p cpu'], + 'environs': ['builtin'], + 'max_jobs': 4, + 'processor': { + 'num_cpus': 128, + 'num_sockets': 2, + 'num_cpus_per_socket': 64, + 'arch': 'znver2', + }, + 'descr': 'CPU partition' + }, + { + 'name': 'gpu', + 'scheduler': 'slurm', + 'launcher': 'mpirun', + 'access': ['-p gpu'], + 'environs': ['builtin'], + 'max_jobs': 4, + 'processor': { + 'num_cpus': 72, + 'num_sockets': 2, + 'num_cpus_per_socket': 36, + 'arch': 'icelake', + }, + 'devices': [ + { + 'type': 'gpu', + 'num_devices': 4, + } + ], + 'descr': 'GPU partition' + }, + ] + }, + ], + 'environments': [ + { + 'name': 'builtin', + 'cc': 'cc', + 'cxx': '', + 'ftn': '', + }, + ], + 'logging': [ + { + 'level': 'debug', + 'handlers': [ + { + 'type': 'stream', + 'name': 'stdout', + 'level': 'info', + 'format': '%(message)s' + }, + { + 'type': 'file', + 'name': 'reframe.log', + 'level': 'debug', + 'format': '[%(asctime)s] %(levelname)s: %(check_info)s: %(message)s', # noqa: E501 + 'append': False + } + ], + 'handlers_perflog': [ + { + 'type': 'filelog', + 'prefix': '%(check_system)s/%(check_partition)s', + 'level': 'info', + 'format': ( + '%(check_job_completion_time)s|reframe %(version)s|' + '%(check_info)s|jobid=%(check_jobid)s|' + '%(check_perf_var)s=%(check_perf_value)s|' + 'ref=%(check_perf_ref)s ' + '(l=%(check_perf_lower_thres)s, ' + 'u=%(check_perf_upper_thres)s)|' + '%(check_perf_unit)s' + ), + 'append': True + } + ] + } + ], +}