How to use multiple cpu cores for analysis

User discussions
1

GROMACS version: 2021.4
GROMACS modification: No

Dear gmx users,

I installed gmx_mpi.
Can I use CPU multi cores for analyses using gmx_mpi ?
I don’t know how to use it.
For example, I tried
‘gmx_mpi trjconv -s md.tpr -f md.xtc -n in.ndx -o md_PBC.xtc -pbc mol -ur compact’
but it uses only one CPU core.

Also, I’ve tried this too,
‘mpirun -np 32 gmx_mpi trjconv -s md.tpr -f md.xtc -n in.ndx -o md_PBC.xtc -pbc mol -ur compact’
, but it doesn’t work.

Please give me some advice.
Kind Regards,

2

Hi,

I believe that no analysis tools are written for MPI, so using gmx_mpi will do nothing for them. A few are accelerated using OpenMP threads but this should be automatic. Just use the standard gmx binary.

Regards,
Petter