#!/bin/bash
#PBS -q mstqmc13q
#PBS -N relax
#PBS -l walltime=02:00:00
#PBS -l nodes=1:ppn=32
#PBS -W x="NACCESSPOLICY:SINGLEJOB"
#PBS -o relax.out
#PBS -e relax.err
#PBS -V
echo $PBS_O_WORKDIR
cd $PBS_O_WORKDIR
export OMP_NUM_THREADS=1
mpirun -np 32 vasp