#!/bin/bash
#SBATCH -N 4
#SBATCH --tasks-per-node=64
#SBATCH --partition=knl
#SBATCH --cpus-per-task=1
#SBATCH --time=2:00:00

exe=$HOME/q-e-qe-6.3/bin/pw.x

export OMP_NUM_THREADS=1
module load intel parastation
module load extoll

numactl -H
srun $exe -npool 2 -ndiag 32 -input ausurf.in > ausurf-4-snc4.out