#!/bin/bash
#PBS -lwalltime=72:00:00
#PBS -S /bin/bash
#PBS -lvmem=50gb
#PBS -lnodes=1:ppn=16

# workdirectory
WORKDIR=${PBS_O_WORKDIR}

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

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

scp -r ${WORKDIR}/* ${SCRATCH}/.
cd ${SCRATCH}

# VASP calculations =============================

for input in ts pl vr; do
	cp POSCAR_${input} POSCAR
	mpirun  ${VASP}
	mv OSZICAR OSZICAR_${input}
done

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

scp -r ${SCRATCH}/* ${WORKDIR}/.
rm -r ${SCRATCH}/*

cd ${WORKDIR}/
rm -r `ls | grep -v POSCAR_ | grep -v OSZICAR_`

# ready ==========================================