#!/bin/bash 
#PBS -r n 
#PBS -l walltime=04:00:00
#PBS -l nodes=2:ppn=6
#PBS -l naccesspolicy=singlejob
#PBS -l pmem=4000m
#PBS -t 1-3

module load application/espresso/5.4.0

cd $PBS_O_WORKDIR


num=$(printf "%0*d\n" 3 $PBS_ARRAYID)

mpiexec -n 12  pw.x <DISP.SiC_2H_sc.in.$num > DISP.SiC_2H_sc.in.$num.out