[gmx-users] multiple nodes

[Neha Gandhi]

Dear List,
Below is the job script for running gromacs on our HPC (single node)

#!/bin/bash -l
#PBS -N gro1
#PBS -l walltime=300:00:00
#PBS -l select=3:ncpus=12:mpiprocs=12:mem=32gb
#PBS -j oe

cd $PBS_O_WORKDIR

module purge
module load gromacs/2019.3-foss-2019a
export OMP_NUM_THREADS=12
gmx_mpi mdrun -v -deffnm step4.1_equilibration

Could you help with the job script for multiple nodes? Do I need mpirun -np
24 gmx_mpi... in the syntax?

Thanks for your help in advance.

Regards,
Neha






-- 
Regards,
Dr. Neha S. Gandhi,
Vice Chancellor's Research Fellow,
Queensland University of Technology,
2 George Street, Brisbane, QLD 4000
Australia
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