working espresso example slurm script

CADES/ESPRESSO/espresso_job.slurm

+#!/bin/bash -l
+#SBATCH -J cnms_espresso_test 
+#SBATCH --nodes 2
+#SBATCH --ntasks-per-node 32
+#SBATCH --cpus-per-task 1
+#SBATCH --exclusive
+#SBATCH --mem=100g
+#SBATCH -p batch
+#SBATCH -A cnms 
+#SBATCH -t 00:30:00
+
+module purge
+module load env/cades-cnms
+module load espresso/6.1
+
+#export OMP_NUM_THREADS=1
+
+echo $SLURM_JOB_NODELIST
+
+echo `ldd $ESPRESSO`
+
+SLURM_CPU_BIND=VERBOSE
+
+echo $SLURM_NTASKS
+
+mpirun -x OMP_NUM_THREADS=1 $PWSCF_MPI_FLAGS $PWSCF -npool 4 -in in 2>&1 >out
+