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#!/bin/bash
#SBATCH -J cp2k_example
#SBATCH -e cp2k_example.err
#SBATCH -o cp2k_example.out
#SBATCH -p std
#SBATCH -n 1
#SBATCH -t 0-02:00
module load apps/cp2k/6.1
##
# Modify the input and output files
INPUT_FILE=cp2k_example.inp
OUTPUT_FILE=cp2k_example.out
cp -r ${SLURM_SUBMIT_DIR}/${INPUT_FILE} ${SCRATCH}
cd ${SCRATCH}
##
# cp2k.version where version is usually one of:
# sopt – Serial
# popt – Parallel (MPI)
#
srun cp2k.version -i ${INPUT_FILE} -o ${OUTPUT_FILE}
cp ./${OUTPUT_FILE} ${SLURM_SUBMIT_DIR} |
Sbatch options:
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.
- -J: Name for the job's allocation.
- -e: Name of the sterr redirection filename.
- -o: Name of the stdout redirection filename.
- -p: Name of the partition (queue) where the job will be submited.
-n: Number of tasks.
- -c: Number of cores per task.
- -t: Set the job's time limit. If the job don't finish before the time runs out, it will be killed.
Software execution information:
There are different CP2K binaries deppending on the calculation type. The binary is called cp2k.version where version is usually one of: :
- sopt – Serial, optimised.
- popt – Parallel (MPI), optimised.