{2023.06}[2023b, a64fx] GROMACS 2024.3 + 2024.4 by bedroge · Pull Request #1302 · EESSI/software-layer

bedroge · 2025-11-13T14:35:22Z

No description provided.

bedroge · 2025-11-13T14:35:41Z

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-13T14:35:50Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/682166

date	job status	comment
Nov 13 14:35:48 UTC 2025	submitted	job id `682166` awaits release by job manager
Nov 13 14:36:21 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 13 14:37:26 UTC 2025	running	job `682166` is running
Nov 13 15:51:40 UTC 2025	finished	🤷 UNKNOWN (click triangle for detailed information) Job results file `_bot_job682166.result` does not exist in job directory, or parsing it failed. No artefacts were found/reported.
Nov 13 15:51:40 UTC 2025	test result	🤷 UNKNOWN (click triangle for detailed information) Job test file `_bot_job682166.test` does not exist in job directory, or parsing it failed.

boegel · 2025-11-13T16:00:59Z

@bedroge easyconfig PR needs work? see easybuilders/easybuild-easyconfigs#24548 (comment)

bedroge · 2025-11-13T22:04:14Z

@bedroge easyconfig PR needs work? see easybuilders/easybuild-easyconfigs#24548 (comment)

Looks like that may be specific to non-Arm systems, just want to make sure that it does solve the issue on A64FX, so let's give it another try (not sure what happened to the previous job).

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-13T22:04:29Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/682642

date	job status	comment
Nov 13 22:04:27 UTC 2025	submitted	job id `682642` awaits release by job manager
Nov 13 22:04:36 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 13 22:05:40 UTC 2025	running	job `682642` is running
Nov 13 23:22:40 UTC 2025	finished	🤷 UNKNOWN (click triangle for detailed information) Job results file `_bot_job682642.result` does not exist in job directory, or parsing it failed. No artefacts were found/reported.
Nov 13 23:22:40 UTC 2025	test result	🤷 UNKNOWN (click triangle for detailed information) Job test file `_bot_job682642.test` does not exist in job directory, or parsing it failed.

bedroge · 2025-11-14T08:04:55Z

The node crashed again, so I'm reducing the number of cores in EESSI/software-layer-scripts#129.

Comment out GROMACS entries and their options.

bedroge · 2025-11-15T09:10:04Z

One more try with only GROMACS 2024.4, and using EB 5.1.2.

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-15T09:10:11Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/683695

date	job status	comment
Nov 15 09:10:10 UTC 2025	submitted	job id `683695` awaits release by job manager
Nov 15 09:11:07 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 15 11:00:19 UTC 2025	running	job `683695` is running
Nov 15 11:23:54 UTC 2025	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-683695.out` ✅ no message matching `FATAL:` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.* created!` Artefacts `eessi-2023.06-software-linux-aarch64-a64fx-17632055080.tar.zst` size: 0 MiB (22 bytes) entries: 0 modules under 2023.06/software/linux/aarch64/a64fx/modules/all no module files in tarball software under 2023.06/software/linux/aarch64/a64fx/software no software packages in tarball reprod directories under 2023.06/software/linux/aarch64/a64fx/reprod no reprod directories in tarball other under 2023.06/software/linux/aarch64/a64fx no other files in tarball
Nov 15 11:23:54 UTC 2025	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ SKIP ] ( 1/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 2/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 3/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 4/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ OK ] ( 5/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:aarch64_a64fx+default P: latency: 1.72 us (r:0, l:None, u:None) [ OK ] ( 6/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:aarch64_a64fx+default P: latency: 1.73 us (r:0, l:None, u:None) [ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8465.62 MB/s (r:0, l:None, u:None) [ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8715.38 MB/s (r:0, l:None, u:None) [ OK ] ( 9/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:aarch64_a64fx+default P: perf: 580.631 timesteps/s (r:0, l:None, u:None) [ OK ] (10/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:aarch64_a64fx+default P: perf: 578.333 timesteps/s (r:0, l:None, u:None) [ PASSED ] Ran 6/10 test case(s) from 10 check(s) (0 failure(s), 4 skipped, 0 aborted) Details ✅ job output file `slurm-683695.out` ✅ no message matching `ERROR:` ✅ no message matching `[\sFAILED\s].Ran . test case`

bedroge · 2025-11-15T17:10:00Z

It didn't process the second easystack, let's try again with just that one.

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-15T17:10:08Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/683915

date	job status	comment
Nov 15 17:10:07 UTC 2025	submitted	job id `683915` awaits release by job manager
Nov 15 17:10:31 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 15 17:11:33 UTC 2025	finished	😢 FAILURE (click triangle for details) Details ✅ job output file `slurm-683915.out` ✅ no message matching `FATAL:` ❌ found message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ❌ no message matching `No missing installations` ✅ found message matching `.tar.* created!` Artefacts Details No artefacts were created or found.
Nov 15 17:11:33 UTC 2025	test result	😢 FAILURE (click triangle for details) Reason EESSI test suite was not run, test step itself failed to execute. Details ✅ job output file `slurm-683915.out` ❌ found message matching `ERROR:` ✅ no message matching `[\sFAILED\s].Ran . test case`

bedroge · 2025-11-15T19:07:35Z

Easystack had a weird character in its filename, let's try again...

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-15T19:07:42Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/684166

date	job status	comment
Nov 15 19:07:41 UTC 2025	submitted	job id `684166` awaits release by job manager
Nov 15 19:08:11 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 15 19:09:13 UTC 2025	running	job `684166` is running
Nov 15 22:01:39 UTC 2025	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-684166.out` ✅ no message matching `FATAL:` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.* created!` Artefacts `eessi-2023.06-software-linux-aarch64-a64fx-17632437510.tar.zst` size: 43 MiB (45803683 bytes) entries: 769 modules under 2023.06/software/linux/aarch64/a64fx/modules/all `GROMACS/2024.4-foss-2023b.lua` software under 2023.06/software/linux/aarch64/a64fx/software `GROMACS/2024.4-foss-2023b` reprod directories under 2023.06/software/linux/aarch64/a64fx/reprod no reprod directories in tarball other under 2023.06/software/linux/aarch64/a64fx no other files in tarball
Nov 15 22:01:39 UTC 2025	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ SKIP ] ( 1/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 2/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 3/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 4/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ OK ] ( 5/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:aarch64_a64fx+default P: latency: 1.73 us (r:0, l:None, u:None) [ OK ] ( 6/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:aarch64_a64fx+default P: latency: 1.73 us (r:0, l:None, u:None) [ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8742.87 MB/s (r:0, l:None, u:None) [ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8193.03 MB/s (r:0, l:None, u:None) [ OK ] ( 9/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:aarch64_a64fx+default P: perf: 581.919 timesteps/s (r:0, l:None, u:None) [ OK ] (10/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:aarch64_a64fx+default P: perf: 529.517 timesteps/s (r:0, l:None, u:None) [ PASSED ] Ran 6/10 test case(s) from 10 check(s) (0 failure(s), 4 skipped, 0 aborted) Details ✅ job output file `slurm-684166.out` ✅ no message matching `ERROR:` ✅ no message matching `[\sFAILED\s].Ran . test case`

bedroge · 2025-11-16T07:27:02Z

bot: build repo:eessi.io-2023.06-software instance:eessi-bot-deucalion for:arch=aarch64/a64fx

eessi-bot-deucalion · 2025-11-16T07:27:11Z

New job on instance eessi-bot-deucalion for repository eessi.io-2023.06-software
Building on: a64fx
Building for: aarch64/a64fx
Job dir: /home/eessibot/new-bot/jobs/2025.11/pr_1302/684423

date	job status	comment
Nov 16 07:27:09 UTC 2025	submitted	job id `684423` awaits release by job manager
Nov 16 07:27:18 UTC 2025	released	job awaits launch by Slurm scheduler
Nov 16 07:28:20 UTC 2025	running	job `684423` is running
Nov 16 13:04:51 UTC 2025	finished	😁 SUCCESS (click triangle for details) Details ✅ job output file `slurm-684423.out` ✅ no message matching `FATAL:` ✅ no message matching `ERROR:` ✅ no message matching `FAILED:` ✅ no message matching `required modules missing:` ✅ found message(s) matching `No missing installations` ✅ found message matching `.tar.* created!` Artefacts `eessi-2023.06-software-linux-aarch64-a64fx-17632978830.tar.zst` size: 87 MiB (91520012 bytes) entries: 1538 modules under 2023.06/software/linux/aarch64/a64fx/modules/all `GROMACS/2024.3-foss-2023b.lua` `GROMACS/2024.4-foss-2023b.lua` software under 2023.06/software/linux/aarch64/a64fx/software `GROMACS/2024.3-foss-2023b` `GROMACS/2024.4-foss-2023b` reprod directories under 2023.06/software/linux/aarch64/a64fx/reprod no reprod directories in tarball other under 2023.06/software/linux/aarch64/a64fx no other files in tarball
Nov 16 13:04:51 UTC 2025	test result	😁 SUCCESS (click triangle for details) ReFrame Summary [ SKIP ] ( 1/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 2/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 3/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ SKIP ] ( 4/10) Skipping test: nodes in this partition only have 30720 MiB memory available (per node) according to the current ReFrame configuration, but 49152 MiB is needed [ OK ] ( 5/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /15cad6c4 @BotBuildTests:aarch64_a64fx+default P: latency: 1.68 us (r:0, l:None, u:None) [ OK ] ( 6/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_latency %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /6672deda @BotBuildTests:aarch64_a64fx+default P: latency: 1.74 us (r:0, l:None, u:None) [ OK ] ( 7/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.2-gompi-2023b %scale=1_node /2a9a47b1 @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8833.71 MB/s (r:0, l:None, u:None) [ OK ] ( 8/10) EESSI_OSU_pt2pt_CPU %benchmark_info=mpi.pt2pt.osu_bw %module_name=OSU-Micro-Benchmarks/7.1-1-gompi-2023a %scale=1_node /1b24ab8e @BotBuildTests:aarch64_a64fx+default P: bandwidth: 8698.85 MB/s (r:0, l:None, u:None) [ OK ] ( 9/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/29Aug2024-foss-2023b-kokkos %scale=1_node /aeb2d9df @BotBuildTests:aarch64_a64fx+default P: perf: 14.749 timesteps/s (r:0, l:None, u:None) [ OK ] (10/10) EESSI_LAMMPS_lj %device_type=cpu %module_name=LAMMPS/2Aug2023_update2-foss-2023a-kokkos %scale=1_node /04ff9ece @BotBuildTests:aarch64_a64fx+default P: perf: 581.586 timesteps/s (r:0, l:None, u:None) [ PASSED ] Ran 6/10 test case(s) from 10 check(s) (0 failure(s), 4 skipped, 0 aborted) Details ✅ job output file `slurm-684423.out` ✅ no message matching `ERROR:` ✅ no message matching `[\sFAILED\s].Ran . test case`
Nov 16 22:23:59 UTC 2025	uploaded	transfer of `eessi-2023.06-software-linux-aarch64-a64fx-17632978830.tar.zst` to S3 bucket succeeded

trz42

nice 🚀

ocaisa · 2025-11-17T06:20:15Z

@bedroge Can we remove the exclusion from CI now?

bedroge · 2025-11-17T06:25:22Z

@bedroge Can we remove the exclusion from CI now?

Almost, there's one missing GROMACS version left (2024.1). That one had many double precision test failures. I'll check if there's an easy fix for that (2024.3 does work fine, so something got fixed), but otherwise I'd say that we just install a dummy modulefile that prints "this version is not supported on A64FX".

ocaisa · 2025-11-17T06:59:23Z

Ok, I'll merge this and we finish up in a follow-up PR

bedroge added 2 commits November 13, 2025 15:34

add missing GROMACS versions for a64fx

5279862

remove duplicate

d235ffe

bedroge added 2023.06-software.eessi.io 2023.06 version of software.eessi.io a64fx labels Nov 13, 2025

bedroge mentioned this pull request Nov 14, 2025

Use max 8 cores when building GROMACS for A64FX EESSI/software-layer-scripts#129

Closed

bedroge added 2 commits November 15, 2025 10:09

Try GROMACS 2024.4 with EB 5.1.2

c3c6c97

comment GROMACS entries

10fb670

Comment out GROMACS entries and their options.

Remove GROMACS

14307ee

bedroge added 2 commits November 15, 2025 20:06

remove easystack with weird filename

a0ad42c

readd easystack

76a4ec9

Add 2024.3

7a08392

bedroge changed the title ~~{2023.06}[2023b, a64fx] GROMACS 2024.1 + 2024.3 + 2024.4~~ {2023.06}[2023b, a64fx] GROMACS 2024.3 + 2024.4 Nov 16, 2025

bedroge added ready-to-deploy Mark a PR as ready to deploy ready-to-review labels Nov 16, 2025

trz42 approved these changes Nov 16, 2025

View reviewed changes

trz42 removed the ready-to-deploy Mark a PR as ready to deploy label Nov 16, 2025

trz42 added the bot:deploy Ask bot to deploy missing software installations to EESSI label Nov 16, 2025

ocaisa merged commit e43a325 into EESSI:main Nov 17, 2025
50 checks passed

bedroge deleted the a64fx_gromacs branch November 17, 2025 08:07

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