[gmx-users] mpirun and gmx_mpi

Mahmood Naderan nt_mahmood at yahoo.com
Fri Jul 27 14:07:13 CEST 2018

So, the following commands have the same meaning (8 mpi threads each 2 openmp threads as gromacs says) on an 8 core (16 threads) Ryzen CPU with one M2000.

mpirun -np 8 gmx_mpi mdrun -v -deffnm nvt
mpirun -np 8 gmx_mpi mdrun -v -ntomp 2 -deffnm nvt

Both have 8 GPU tasks. However, the former takes 83 seconds while the latter takes 99 seconds. I tried multiple times.

Any thought?


    On Wednesday, July 25, 2018, 5:51:20 PM GMT+4:30, Szilárd Páll <pall.szilard at gmail.com> wrote:  
Though not wrong, that's a typo, the default binary suffix of MPI builds is "_mpi", but it can be changed:http://manual.gromacs.org/documentation/2018/install-guide/index.html#changing-the-names-of-gromacs-binaries-and-libraries

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