How can I run MD simulation with MPI

User discussions
#1

GROMACS version: 2019.4
GROMACS modification: Yes

Hi GROMACS users.
As mentioned in title, I wanted to run MD with MPI because Umbrella sampling takes long time.

I used the slurm and MPI module was installed in my cluster.
The critical problem is that I don’t know how to use!

Is there any special command line that I use the MPI??

Thank you

#2

Best idea is to ask the administrator of the HPC that you are using. When they installed/compiled GROMACS they would have set up the naming for the MPI enabled version.

Having said that, typically you will call and start the job on the cluster within the SLURM file using something like:
srun gmx_mpi mdrun -deffnm md