@quantumguruji

For Quantum Espresso:

#!/bin/bash
#PBS -l nodes=1:ppn=8
#PBS -N test
#PBS -q default

module load compilers/mpich/4.0.3 compilers/gnu/7.3.0 libs/OpenBLAS/0.3.21

export PATH=/apps/tools/espresso/7.0/bin:$PATH

cd $PBS_O_WORKDIR

inp=test.in

mpirun -np 8  pw.x < $inp > ${inp%.in}.out

exit 1