Multi-walker awh simulation using one gpu

User discussions
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1

GROMACS version:2024.2
GROMACS modification: No

Hi,
I am trying to run a multi-walker awh simulation with 2 walkers and a single bias. I wish to use my pc with one gpu and 32 cores to run it. So to that end, i have compiled gmx_mpi and then enabled nvidia MPS (Multi-Process Service) with “nvidia-cuda-mps-control -d” and then ran the following command line script:

gmx_mpi mdrun -deffnm awh-multi -update gpu -nb gpu -pme gpu -bonded gpu -multidir 0 1 -npme -1

out of which i got the following error msg:

Feature not implemented:
PME tasks were required to run on GPUs with multiple ranks but the -npme
option was not specified. A non-negative value must be specified for -npme.

also tried to rerun the md simulation without the -npme flag , and still got the same error.
is there anyway to run an awh simulation with 2 walkers on a single gpu ?

2

Try with mpirun, e.g.
mpirun -np 2 gmx_mpi mdrun -multidir 0 1 -update gpu -nb gpu -pme gpu -bonded gpu -deffnm awh-multi -cpi

See Useful mdrun features - GROMACS 2024.2 documentation for more information.

3

yeah. my mistake not to use mpirun -np option. now it is working. tnx.