Tinker-openMM GPU: Segmentation Fault (Core Dumped) #55
Description
I am getting Segmentation Fault (core Dumped) while trying to run the dynamic_omm . The input files are working fine with the CPU version of dynamic. I have followed Lee-Ping Wang's notes while compiling. I am using CUDA-10.2 on RTX-2070 (Ubuntu 18.04). I also tried to run dynamic with just a water box (https://biomol.bme.utexas.edu/~pren/downloads/waterbox) and still i am getting the same error.
ERROR OBTAINED FOR THE SIMULATION of WATER BOX:
anees@basin:~/work/tinker_test/amoebanuc17_solv_noions$ /home/anees/src/Tinker/build_openmm/dynamic_omm.x water36.xyz
######################################################################
##########################################################################
Tinker --- Software Tools for Molecular Design
Version 8.7 June 2019
Copyright (c) Jay William Ponder 1990-2019
All Rights Reserved
##########################################################################
######################################################################
Enter the Number of Dynamics Steps to be Taken : 1000
Enter the Time Step Length in Femtoseconds [1.0] : 2.0
Enter Time between saves in Picoseconds [0.1] : 0.1
Available Statistical Mechanical Ensembles :
(1) Microcanonical (NVE)
(2) Canonical (NVT)
(3) Isoenthalpic-Isobaric (NPH)
(4) Isothermal-Isobaric (NPT)
Enter the Number of the Desired Choice [1] : 2
Enter the Desired Temperature in Degrees K [298] : 300
Return Data from the GPU at Every Time Step [N] : 1000
Number of CUDA Devices Detected : 1
Device Number : 0
Device Name GeForce RTX 2070
Clockspeed (GHz) 1.620
Total Memory (GB) 8.00
Free Memory (GB) 6.77
GPU load 1.00%
Platform CUDA : Setting Precision to MIXED via CUDA-PRECISION
Molecular Dynamics Trajectory via r-RESPA MTS Algorithm
terminate called after throwing an instance of 'OpenMM::OpenMMException'
what(): Error loading CUDA module: CUDA error (218)
Program received signal SIGABRT: Process abort signal.
Backtrace for this error:
#0 0x7f6e51c5231a
#1 0x7f6e51c51503
#2 0x7f6e51098f1f
#3 0x7f6e51098e97
#4 0x7f6e5109a800
#5 0x7f6e53b2e956
#6 0x7f6e53b34ab5
#7 0x7f6e53b34af0
#8 0x7f6e53b34d78
#9 0x7f6e184992e2
#10 0x7f6e1855765b
#11 0x7f6e18557f77
#12 0x7f6e184e9cfd
#13 0x7f6e54165483
#14 0x7f6e18502094
#15 0x7f6e541a519f
#16 0x55d2aefc248b
#17 0x55d2aefc135e
#18 0x7f6e5107bb96
#19 0x55d2aefc13e9
#20 0xffffffffffffffff
Aborted (core dumped)
ERROR OBTAINED FOR THE SIMULATION I WAS TRYING:
anees@basin:~/work/tinker_test/amoebanuc17_solv_noions$ /home/anees/src/Tinker/build_openmm/dynamic_omm.x scl_Na_solv_output.xyz
######################################################################
##########################################################################
Tinker --- Software Tools for Molecular Design
Version 8.7 June 2019
Copyright (c) Jay William Ponder 1990-2019
All Rights Reserved
##########################################################################
######################################################################
Enter Potential Parameter File Name : amoebanuc17.prm
Enter the Number of Dynamics Steps to be Taken : 100
Enter the Time Step Length in Femtoseconds [1.0] : 2.0
Enter Time between saves in Picoseconds [0.1] : 0.01
Available Simulation Control Modes :
(1) Constant Total Energy Value (E)
(2) Constant Temperature via Thermostat (T)
Enter the Number of the Desired Choice [1] : 2
Enter the Desired Temperature in Degrees K [298] : 298
Return Data from the GPU at Every Time Step [N] : 10
Program received signal SIGSEGV: Segmentation fault - invalid memory reference.
Backtrace for this error:
#0 0x7f322a5b531a
#1 0x7f322a5b4503
#2 0x7f32299fbf1f
#3 0x7f322cae9082
#4 0x7f322cc9190b
#5 0x56072cc3e46b
#6 0x56072cc45a5d
#7 0x56072cc3bf8d
#8 0x56072cc3b35e
#9 0x7f32299deb96
#10 0x56072cc3b3e9
#11 0xffffffffffffffff
Segmentation fault (core dumped)
I have tried the suggestion that came up here: #52.
Still its not working.
-Anees