Using tune_pme

GROMACS version: 2020.1
GROMACS modification: Yes


I’ve been trying to use tune_pme (mostly out of curiosity), but have not gotten it to work.

The system I’d like to use tune_pme for is run with gmx_mpi mdrun -deffnm production -cpi production.cpt and everything works fine.

The same .tpr is used for attempting to run tune_pme like this:

export MPIRUN="/apps/GROMACS/2020.1-CrayGNU-19.10/bin/gmx_mpi"
(location of binary given by which gmx_mpi)
gmx_mpi tune_pme -s production.tpr -mdrun "gmx_mpi mdrun" -np 36

Unfortunately, it always complains that -np is an “unknown command line option” in benchtest.log, even when I don’t specify it and leave it to default. It is trying to execute the command “gmx_mpi -np 36 gmx_mpi mdrun -version -maxh 0.001”.

In the standard error, it gives “Fatal error: Need an MPI-enabled version of mdrun. This one (gmx_mpi mdrun) seems to have been compiled without MPI support”.

I’ve tried quite a few modifications of the command, including the suggestion from, so I would be grateful for any pointers what to try.