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Information

Purpose: Ab initio
Latest version: 6.1
License: GNU GPL
Website: https://www.cp2k.org/_ext-link

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.



SLURM Submit script example

For more information use the Job Script Generator.

cp2k_example.slm
#!/bin/bash
#SBATCH -J cp2k_example
#SBATCH -e cp2k_example.err
#SBATCH -o cp2k_example.out
#SBATCH -p std
#SBATCH --nodes=1
#SBATCH --ntasks=1
#SBATCH --mem=4G

module load apps/cp2k/6.1

INPUT_DIR=${SLURM_SUBMIT_DIR}
OUTPUT_DIR=${SLURM_SUBMIT_DIR}

cd $SCRATCH
cp -r $INPUT_DIR/* $SCRATCH
cp2k cp2k_example.inp cp2k_example.out
cp ./* $OUTPUT_DIR


Sbatch options:

  • -J: Specify a name for the job allocation. The default is the name of the batch script.
  • -e: Specify a name for the error output file.
  • -o: Specify a name for the output file.
  • -p: Specify the name of the partition (queue) where the job will be submited. The default is std.
  • --nodes: Number of nodes requested for allocation
  • --ntasks: Number of processes requested for allocation
  • --mem-per-cpu: Memory allocated per core.



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