[gmx-users] Job Submission script for Multiple nodes GPUs calculation

[Xingcheng Lin]

Good afternoon,

I am trying to use multiple nodes to do GPU simulation, each node has two
GPUs and 12 CPUs mounted. Is there any submission script for doing that?

For single node I used:

mpiexec -np 2 mdrun_mpi -s run.tpr -cpi state.cpt -cpo state.cpt -noappend
-gpu_id 01 -nb gpu -ntomp 6

For 2 nodes I cannot use the script like

mpiexec -np 4 mdrun_mpi -s run.tpr -cpi state.cpt -cpo state.cpt -noappend
-gpu_id 0123 -nb gpu -ntomp 6

Any suggestion about what I should do?

Thank you,

Arrow