[gmx-users] how to order gpus on different nodes

[Ming Tang]

Dear experts,

I can order 2 gpus on one node from HPC using the following script:

#PBS -l select=1:ncpus=2:ngpus=2:mpiprocs=2:mem=2gb

mpiexec_mpt -n 2 gmx_mpi mdrun -v -deffnm npt -nb gpu -gpu_id 01 -ntomp 2

however when I used the following script to order 4 gpus on 2 nodes, it gave me an error saying gpu cannot be detected.

#PBS -l select=2:ncpus=2:ngpus=2:mpiprocs=2:mem=4gb


mpiexec_mpt -n 4 gmx_mpi mdrun -cpi -cpo -c relax.pdb -nb gpu -gpu_id 0011 -ntomp4

Does anybody know how to order gpus on different nodes?

Thank you.