#!/bin/bash
#PBS -lwalltime=200:00:00
#PBS -S /bin/bash
#PBS -lvmem=40gb
#PBS -lnodes=2:ppn=16

# workdirectory
WORKDIR=$PBS_O_WORKDIR

# scratch directory
SCRATCH=/glusterfs/${USER}/${PBS_JOBID}
mkdir ${SCRATCH}

#VASP version
VASP=$HOME/VASP-5.3.5/vasp.5.3.5/vasp-SRP032

# copy files from one to other
scp -r ${WORKDIR}/* ${SCRATCH}/.
cd ${SCRATCH}

# time mpiexec 
mpirun  ${VASP}

#============================================

#remove junk files
rm vasprun.xml WAVECAR CHG* E* IB* DOS* PC* vdw* XDATCAR

# copy files back
scp -r ${SCRATCH}/* ${WORKDIR}/.

# clean up
rm -r ${SCRATCH}/

# ready