#PBS -q debug
#PBS -l mppwidth=24
#PBS -l walltime=00:30:00
#PBS -N Job1
#PBS -e $PBS_JOBID.err
#PBS -o $PBS_JOBID.out
#PBS -V

cd $PBS_O_WORKDIR

echo "Changing to workdir  $PBS_O_WORKDIR"
echo "listing workdir contents"
ls -ltr

aprun -n 24 ./nrlmol.exe > log.txt