DEEP job

quantum_espresso/DEEP-sdv/job

+#!/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
+