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 --cpus-per-task=8 #SBATCH --mem=32G module load apps/gaussian/g16b01 INPUT_DIR=${PWD} OUTPUT_DIR=${PWD} INPUT_FILE=gaussian_example.com OUTPUT_FILE=gaussian_example.log cd $SCRATCH cp -r $INPUT_FILE $SCRATCH g16 < $INPUT_FILE > $OUTPUT_FILE cp ./* $OUTPUT_DIR
Sbatch options:
- -J: Specify a name for the job allocation. The default is the name of the batch script.
- -e: Specify a name for the error output file.
- -o: Specify a name for the output file.
- -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
--nodes: Number of nodes requested for allocation.
- --cpus-per-task: Number of cores to be used in task requested for allocation.
- --mem: Total amount of memory allocated. It must be equal or lower than 4GB per core.
- If the job needs up to 8GB per core, add: #SBATCH -C mem
Software execution information:
We do not support Linda. --nodes must be set to 1 to avoid executing Gaussian between nodes.
--cpus-per-task must have the same value as %nprocs in input.com file.
--mem must be higher than the value defined as %mem in input.com file.
Tutorial
You can follow this tutorial about geometric optimisation with Gaussian to get hands-on with the program.