SLURM Submit script example
For more information use the Job Script Generator.
gaussian_example.slm
#!/bin/bash #SBATCH -J gaussian_example #SBATCH -e gaussian_example.err #SBATCH -o gaussian_example.out #SBATCH -p std #SBATCH --nodes=1 #SBATCH --ntasks=1 #SBATCH --mem-per-cpu=4G module load apps/apps/gaussian/g16b01 INPUT_DIR=${PWD} OUTPUT_DIR=${PWD} cd $TMPDIR cp -r $INPUT_DIR $TMPDIR g16b010 gaussian_example.com gaussian_example.out cp ./* $OUTPUT_DIR
Tutorial
You can follow this tutorial about geometric optimisation with Gaussian to get hands-on with the program.