#!/bin/bash --login
#SBATCH -J testjob
#SBATCH -p debug
#SBATCH --mail-type=bn
#SBATCH --mail-user=test.email@server.com
#SBATCH -n 24
#SBATCH -N 1
#SBATCH -t 24:00:00

export OMP_NUM_THREADS=1

module load amber

mpirun pmemd.MPI -O -i e.in -c e.min -p e.top -o e.out
