Gmx_mpi using multi-core

User discussions
1

GROMACS version: 2022.5
GROMACS modification: No

Dear gmx users,

Can I use multi-core when analyzing using gmx_mpi?
Does it only apply when using gmx_mpi mdrun?

For example, gmx_mpi cluster or gmx_mpi rms, etc.
When I tried it, it only uses one core.

Thanks for your help.

2

Hi!

Only gmx mdrun can run with multiple MPI ranks.

Some analysis tools can take advantage of OpenMP parallelism. But gmx cluster and gmx rms are single-thread only.