#!/bin/sh
#PBS -l walltime=72:00:00
#PBS -lselect=1:ncpus=4:mem=2600MB
#PBS -j oe
#PBS -q pqph

# above are PBS directives
# -l lines specify resource requirements. 
# walltime, mem and ncpus should be considered manadatory.
# -j oe merges stdout and stderr

# submit jobs to the que with this script using the following command:
# qsub runcpmd -N jobname -v in=name

# load modules
#
module load cpmd/3.11.1 
module load mpi
module load intel-suite

# run cpmd    
#
PP=$WORK/water/pp_lib
cp $PBS_O_WORKDIR/RESTART $TMPDIR/.
echo $PBS_0_WORKDIR
echo $TMPDIR
mpiexec cpmd.x $PBS_O_WORKDIR/inp.${in} $PP >$PBS_O_WORKDIR/log.${in} 2>&1
cp $TMPDIR/GEOMETRY $PBS_O_WORKDIR/GEOMETRY.${in}
cp $TMPDIR/RESTART.1 $PBS_O_WORKDIR/RESTART.${in}
cp $TMPDIR/IONS+CENTERS.xyz $PBS_O_WORKDIR/IONS+CENTERS.xyz
cp $TMPDIR/IONS+CENTERS $PBS_O_WORKDIR/IONS+CENTERS
cp $TMPDIR/DIPOLE $PBS_O_WORKDIR/DIPOLE
cp $TMPDIR/WANNIER_CENTER $PBS_O_WORKDIR/WANNIER_CENTER
cp $TMPDIR/WANNIER_DOS $PBS_O_WORKDIR/WANNIER_DOS

# exit