#!/bin/bash
#SBATCH -J _JOBNAME_
#SBATCH -t 120:00:00
#SBATCH -n 24
#SBATCH --tasks-per-node=24
#SBATCH -e Job.err
#SBATCH --constraint=[ivy|haswell]

module load fortran/intel
module load mkl
module load mpi/impi

ulimit -s unlimited

WorkDir=` pwd  `      # Submission Dir is the working dir
ScratchDir=${TMPDIR}  # Temporary dir is set (already with JobID) 
VASP="/home/miglio/VASP_5.3.5/vasp.5.3.5/vasp-SRP032"

# Enter scratch and copy everything there
cd ${ScratchDir}
scp -r ${WorkDir}/* .

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

# time mpiexec 
srun  ${VASP} >> vasp.out

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

#get time
tail OUTCAR >> time.dat

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

# Copy files back
scp -r ${ScratchDir}/* ${WorkDir}/.
# clean up
rm -r ${ScratchDir}

# ready