GROMACS version: 2020
GROMACS modification: No
Here post your question
Dear All,
I am trying to run GROMACS with GPU, however when I try to run it with the following command:
gmx_mpi mdrun -v -cpi state.cpt -nb gpu -pme gpu
the simulation just stall.
I tried to use the older gromacs version 2018,
similar thing occurred and the file stop writing anything. The error file is not showing anything (see as below), thus I do not know how to make sure it run on GPU. (The stall system did not crash).
GROMACS: gmx mdrun, version 2018.6
Executable: /share/apps/gromacs/2018.6-ompi-4.0.0-cuda9/gcc/6.5.0/bin/gmx_mpi
Data prefix: /share/apps/gromacs/2018.6-ompi-4.0.0-cuda9/gcc/6.5.0
Working dir: /home/benjamintam/Coral/gromacs/AMBER03/TP53/Pathogenic/SPCE/2OCJ/2OCJ-fix-ion-single3
Command line:
gmx_mpi mdrun -v -cpi state.cpt -nb gpu -pme gpu
Back Off! I just backed up md.log to ./#md.log.2#
The system did not crash with CPU just to clarify. Thank you very much.
Best regards,
Benjamin Tam