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More information about the submit script can be found using the Job Script Generator.
#!/bin/bash #SBATCH -J nwchem_example #SBATCH -e nwchem_example.err #SBATCH -o nwchem_example.out #SBATCH -p std #SBATCH -n 1 #SBATCH -t 02-00:00 module load apps/nwchem/6.8 ## # Modify the input and output files! INPUT_FILE=nwchem_example.in OUTPUT_FILE=nwchem_example.out ## # You don't need to modify nothing more cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH} cd ${SCRATCH} srun nwchem ${INPUT_FILE} > ${OUTPUT_FILE} cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR} |
The options shown in the example are detailed below. For more information and a more comprehensive list of available options, see the sbatch command page.
-n: Number of tasks.