#! /bin/bash
#PBS -l mppwidth=128
#PBS -l mppdepth=1
#PBS -l mppnppn=32
####PBS -j oe
#PBS -A nn4700k
#PBS -N "namd"
#PBS -r n

cd $WORKDIR || exit 111

export NAMDSH=`basename $NAMDFILE .conf`

module load namd
aprun -n 128 namd $NAMDFILE > $NAMDSH.log