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#!/bin/bash #SBATCH -J qe_example #SBATCH -e qe_example.err #SBATCH -o qe_example.out #SBATCH -p std #SBATCH -n 1 #SBATCH -t 00-01:00 module purge module load apps/quantumespresso/6.2.1 ## # Modify the input and output files! INPUT_FILE=qe_example.inp OUTPUT_FILE=qe_example.log export ESPRESSO_PSEUDO=${SCRATCH}/pseudo ## # You don't need to modify nothing more cp -r ${SLURM_SUBMIT_DIR}/{pseudo,${INPUT_FILE}} ${SCRATCH} cd ${SCRATCH} srun pw.x -i qe ${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.
The environment variable ESPRESSO_PSEUDO indicates where the pseudo-potentials files are located.
The executable used (pw.x) should change depending on the calculation kind (more info).