#!/bin/bash
#SBATCH --time=01:00:00
#SBATCH --mem-per-cpu=4096
#SBATCH --ntasks-per-node=1
#SBATCH --job-name=gromacs_mpi
#SBATCH --error=gromacs_mpi.stderr
#SBATCH --output=gromacs_mpi.stdout

module load compiler/gcc/9.1 openmpi/4.0 gromacs/2020.1

mpirun mdrun