#!/bin/bash
#SBATCH --partition=batch
#SBATCH --job-name=gromacs-2020.4-case
#SBATCH --time=10:00
#SBATCH --nodes=1
#SBATCH --tasks-per-node=20
#SBATCH --cpus-per-task=1

module load gcc/9.2.0 mvapich2/2.3.1 gromacs/2020.4

mpiexec gmx_mpi mdrun -ntomp 1 -s benchMEM.tpr