|
#!/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} |
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.
There are different CP2K binaries deppending on the calculation type. The binary is called cp2k.version where version is usually one of: :