[gmx-users] Run mdrun in parallel

[Husen R]

Hi all,

Currently, I'm trying to run mdrun command in parallel.
the following is my batch script using Slurm as a resource manager:

=====================Batch Script==================
#!/bin/bash
#SBATCH -J Eq1
#SBATCH -o eq1-%j.out
#SBATCH -A pro
#SBATCH -N 2
#SBATCH -n 16

gmx mdrun -deffnm tpr
=======================End Batch Script===============

As we can see from the batch script above, I tried to run mdrun with 2
Nodes and 16 processors.
After the batch job is submitted, I tried to see running process in the
background in each node using htop command and I found that only one node
that run 'gmx mdrun -deffnm tpr' command, there was no running process
called 'gmx mdrun -deffnm tpr' in the other one.

Please, anyone tell me how to run mdrun (or gromacs in general) in parallel
?

note : If I run mpi application, I always able to see it running in every
allocated nodes using htop.

thank you in advance.

Regards,


Husen