#!/bin/bash
#SBATCH -J amber-18-pmemd-case
#SBATCH -p gpu
#SBATCH -t 1-00:00:00

module load gcc/7.3.0 openmpi/3.1.3 cuda/10.0.130
module load amber

pmemd.cuda -O -i md.in -o md1.out -p *.prmtop -c heat1.ncrst -r md1.ncrst -x md1.nc
