Purpose: Ab initio
Latest version: 9.1.0
License: Free of use
GNU GPL
Website: https://www.cp2k.org/
CP2K is a program for ab initio electronic structure calculations and molecular dynamics.
CP2K is geared towards, but not restricted to, massive parallel computations using mixed plane-wave/Gaussian bases and pseudopotentials. It can implement a variety of methods, including semiempirical, HF, DFT (LDA, GGA, meta-GGA, hybrid), MP2 and TD-DFT, for molecular and periodic systems.
It can also perform both classical and ab initio molecular dynamics, Monte Carlo, and minimum energy path calculations.
#!/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.