#!/bin/bash #PBS -l select=10:ncpus=12:mpiprocs=12 #PBS -l place=excl #PBS -l walltime=00:05:00 #PBS -q workq #PBS -o /home/username/lustre/namd2/stdout.txt #PBS -e /home/username/lustre/namd2/stderr.txt #PBS -m ae #PBS -M youremail@address.com #PBS -N NAMD_bench . /etc/profile.d/modules.sh MODULEPATH=/opt/gridware/bioinformatics/modules:${MODULEPATH} module add NAMD/2.10_ibverbs cd /export/home/${USER}/scratch5/namd2 pbspro_namd apoa1.namd