Workload manager - SLURM

Wiki for users

#!/bin/bash
#SBATCH -o %x.e%j
#SBATCH -e %x.e%j.err
#SBATCH -N 1        ## --nodes=
#SBATCH -n 8       ## --cpus-per-task=
#SBATCH -t 24:00:00
#SBATCH --mem=0

echo 'JOB_NAME' $SLURM_JOB_NAME
echo 'JOB_ID' $SLURM_JOB_ID
echo 'JOB_CPUS_PER_NODE' $SLURM_JOB_CPUS_PER_NODE
hostname
date

module load devtools/mpi/openmpi/3.1.6/gcc/9.2.1 q-ch/vasp/5.4.4

mpirun -np $SLURM_JOB_CPUS_PER_NODE vasp_std > log

date