CP2K

Software description

CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW. Supported theory levels include DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, …), and classical force fields (AMBER, CHARMM, …). CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics, vibrational analysis, core level spectroscopy, energy minimization, and transition state optimization using NEB or dimer method.

Simple hybrid OpenMP+MPI job script example

#!/bin/bash

#SBATCH --time=120
#SBATCH --nodes=2
#SBATCH --ntasks=16
#SBATCH --cpus-per-task=4
#SBATCH --account=naiss202X-Y-ZZ

module load CP2K/2024.1-psmp-PLUMED

export \
OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK} \
OMP_PROC_BIND=spread

mpprun -c ${OMP_NUM_THREADS} cp2k.psmp -i input_file.inp -o output_file.out

Homepage: www.cp2k.org/

NSC documentation

Available Modules

2024.1-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/2024.1-psmp-PLUMED

2023.1-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/2023.1-psmp-PLUMED

2022.2-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/2022.2-psmp-PLUMED

9.1-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/9.1-psmp-PLUMED

8.2-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/8.2-psmp-PLUMED

7.1-psmp-PLUMED

Load with:

[user@system ~]$ module load CP2K/7.1-psmp-PLUMED