Description

CP2K is a freely available (GPL) program, written in Fortran 95, to perform atomistic and molecular simulations of solid state, liquid, molecular and biological systems. It provides a general framework for different methods such as e.g. density functional theory (DFT) using a mixed Gaussian and plane waves approach (GPW), and classical pair and many-body potentials.

More information

- Homepage: https://www.cp2k.org/

Available Versions of CP2K

Version	Module	Available on
c415b5d-foss-2023b-gcc-openmpi-openblas	chem/CP2K/c415b5d-foss-2023b-gcc-openmpi-openblas	Noctua 2
c0268df-foss-2023b-gcc-openmpi-openblas	chem/CP2K/c0268df-foss-2023b-gcc-openmpi-openblas	Noctua 2
9.1-foss-2021b	chem/CP2K/9.1-foss-2021b	Noctua 1, Noctua 2
8.2-foss-2021a	chem/CP2K/8.2-foss-2021a	Noctua 1, Noctua 2
47e307d-foss-2023b-gcc-openmpi-openblas	chem/CP2K/47e307d-foss-2023b-gcc-openmpi-openblas	Noctua 2
26e5994-foss-2023b-gcc-openmpi-openblas	chem/CP2K/26e5994-foss-2023b-gcc-openmpi-openblas	Noctua 2
2024.3-foss-2023b-gcc-openmpi-openblas	chem/CP2K/2024.3-foss-2023b-gcc-openmpi-openblas	Noctua 2
2024.2-foss-2023b-gcc-openmpi-openblas	chem/CP2K/2024.2-foss-2023b-gcc-openmpi-openblas	Noctua 2
2024.1-foss-2023b-gcc-openmpi-openblas-libgrpp	chem/CP2K/2024.1-foss-2023b-gcc-openmpi-openblas-libgrpp	Noctua 2
2024.1-foss-2023b-gcc-openmpi-openblas-cuda2	chem/CP2K/2024.1-foss-2023b-gcc-openmpi-openblas-cuda2	Noctua 2
2024.1-foss-2023b-gcc-openmpi-openblas-cuda	chem/CP2K/2024.1-foss-2023b-gcc-openmpi-openblas-cuda	Noctua 2
2023.1-foss-2022b-gcc-openmpi-openblas-cuda	chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas-cuda	Noctua 1, Noctua 2
2023.1-foss-2022b-gcc-openmpi-openblas	chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas	Noctua 2

This table is generated automatically. If you need other versions please click pc2-support@uni-paderborn.de.

Usage Hints for CP2K

If you need support in using this software or example job scripts please contact pc2-support@uni-paderborn.de.

Noctua 2

On CPUs

An example job script and configuration that has been tuned for the example of a DFT-based MD calculation (with DIIS in OT) for about 1000 atoms in a DZVP-like basis

#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --exclusive
#SBATCH --ntasks-per-node=32
#SBATCH --cpus-per-task=4
#SBATCH -N 2
#SBATCH -J "cp2k test"

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export OMP_PROC_BIND=true

module reset
module load chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas
srun cp2k.psmp bench.inp

On NVIDIA GPUs

#!/bin/bash
#SBATCH -t 2:00:00
#SBATCH --ntasks-per-node=1
#SBATCH --cpus-per-task=32
#SBATCH --gres=gpu:a100:1
#SBATCH -N 1
#SBATCH -J "cp2k test"

export OMP_NUM_THREADS=$SLURM_CPUS_PER_TASK
export OMP_PLACES=cores
export OMP_PROC_BIND=true

module reset
module load chem/CP2K/2023.1-foss-2022b-gcc-openmpi-openblas-cuda
srun cp2k.psmp bench.inp

CP2K Testsuite Results

Module	Binary	Arch file	cp2kflags	libint lmax	Test run/Test successful
2023.1-foss-2022b-gcc-openmpi-openblas	cp2k.psmp	$EBROOTCP2K/arch/local.psmp	omp libint fftw3 libxc elpa parallel scalapack cosma xsmm plumed2 spglib sirius libvori libbqb libvdwxc	7	3921/3921
2023.1-foss-2022b-gcc-openmpi-openblas-cuda	cp2k.psmp	$EBROOTCP2K/arch/local_cuda.psmp	omp libint fftw3 libxc elpa elpa_nvidia_gpu parallel scalapack cosma xsmm dbcsr_acc plumed2 spglib sirius libvori libbqb offload_cuda spla_gemm_offloading libvdwxc	7	3863/3863
2024.1-foss-2023b-gcc-openmpi-openblas	cp2k.psmp	$EBROOTCP2K/arch/local.psmp	omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack cosma xsmm plumed2 spglib sirius libvori libbqb libvdwxc hdf5	7	4171/4171
26e5994-foss-2023b-gcc-openmpi-openblas	cp2k.psmp	$EBROOTCP2K/arch/local.psmp	omp libint fftw3 libxc libgrpp elpa parallel mpi_f08 scalapack cosma deepmd xsmm plumed2 spglib sirius libvori libbqb libvdwxc hdf5	7	4180/4180

If you have any problems, please let us know at pc2-support@uni-paderborn.de.