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

[Xingcheng Lin]

There will be  an error if I did
 mpiexec -np 4 mdrun_mpi -s run.tpr -cpi state.cpt -cpo state.cpt -noappend
-gpu_id 01 -nb gpu -ntomp 6

Incorrect launch configuration: mismatching number of PP MPI processes and
GPUs per node.
mdrun_mpi was started with 4 PP MPI processes per node, but you provided 2
GPUs.

Somehow the system still considers it as a single node.

Do you know how to solve it?


> 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
The -gpu_id string refers to the GPU id?s _per node_, so you should also
use -gpu_id 01 on two and more of these nodes.

Best,
  Carsten