#!/bin/bash --login
#SBATCH --job-name=mdrun_mpi_omp_9x3
#SBATCH --output=%x.o%j
#SBATCH --error=%x.e%j
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=28
#SBATCH --time=0-24:00:00
#SBATCH --mem=80G
#SBATCH --partition=cpu
#SBATCH --qos=cpu
#SBATCH --account=<account>

shopt -q login_shell || exit 1
test -n "$SLURM_NODELIST" || exit 1

module load gnu8
module load openmpi3
module load gromacs/2021.7-cpu

module list

OMP_NUM_THREADS=3

export OMP_NUM_THREADS

mpirun -np 9 gmx mdrun -deffnm meta -pin on -plumed plumed.dat