SLURM job examples

If you are running your calculations on a cluster using SLURM for job management, you can use a jobscript like this (propperly modified for your setup):

#!/bin/bash
#SBATCH --job-name=GOFEE_test
#SBATCH --partition=<desired partitions>
#SBATCH --mem=30G
#SBATCH --nodes=1
#SBATCH --time=2:00:00
#SBATCH --ntasks-per-node=10
#SBATCH --cpus-per-task=1

echo "========= Job started  at `date` =========="
# Go to the directory where this job was submitted
cd $SLURM_SUBMIT_DIR

export PYTHONPATH=<path to GOFEE code>:$PYTHONPATH
source <python stuff>
source <DFTB stuff>  # if running DFTB

mpiexec python run_search.py
echo "========= Job finished at `date` =========="

This job will be run locally in the submission folder on 10 cpu cores.

NOTE: for this jobscript, the submission folder must contain a file “run_search.py”, which runs GOFEE as described in the tutorial.