#!/bin/bash
#PBS -N test_namd
#PBS -l select=2:ncpus=24:mpiprocs=24
#PBS -l walltime=12:00:00
#PBS -j oe
#PBS -q kepla_k20

source /etc/profile.d/modules.sh
module add /opt/gridware/applications/gpu/modules/namd/2.9

cd $PBS_O_WORKDIR

mpirun namd2 +idlepoll apoa1.namd