#!/bin/bash
# job name
#$ -N amber_5uj1
# use current environment and run in the current working directory
#$ -V -cwd
# run for 48hrs and only run on whole nodes
#$ -l h_rt=48:00:00
#$ -l coproc_k80=1
# load the modules

module load amber/16gpu
module load cuda

# run program
pmemd.cuda -O -i /nobackup/cmcmf/amber/01_Min_C.in -o /nobackup/cmcmf/amber/5uj1_min.out -p /nobackup/cmcmf/amber/5uj1.prmtop -c /nobackup/cmcmf/amber/5uj1.inpcrd -r /nobackup/cmcmf/amber/5uj1_min.restrt -ref /nobackup/cmcmf/5uj1.inpcrd