[gmx-users] Simulation on multi nodes performance

Ali Ahmed aa5635737 at gmail.com
Mon Nov 27 07:21:12 CET 2017

Hello GMX users

I'm trying to do simulations on multi nodes so I used  8 nodes (128
processors). AS I see there is no difference between 1 node and 8 nodes.

I used these commands:


load apps/gromacs-2016

load apps/openmpi-2.1.1

gmx grompp -f EMZ.mdp -c BOX.gro -p TOP.top -o EMZ.tpr

mpirun -np 128 mdrun_mpi -v -deffnm EMZ


I'm kind of confused about the right commands

Any comment will be helpful

Thanks in advance


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