Description

The latest version available on Lise and Emmy is 2023.1. It has been built with support to: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb.

Availability

CP2K is freely available for all users under the GNU General Public License (GPL).

More information about CP2K and the documentation are found on https://www.cp2k.org/

Modules

The CP2K module depends on intel/2021.2 (Lise) or on intel/2022.2 (Emmy).

Example Jobscripts

Lise

#!/bin/bash 
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2021.2 impi/2021.7.1 cp2k/2023.1
srun cp2k.psmp input > output

Emmy

#!/bin/bash
#SBATCH --time 12:00:00
#SBATCH --nodes=1
#SBATCH --ntasks-per-node=24
#SBATCH --cpus-per-task=4
#SBATCH --time=06:00:00
#SBATCH --job-name=cp2k

export OMP_NUM_THREADS=${SLURM_CPUS_PER_TASK}

module load intel/2022.2 impi/2021.6 cp2k/2023.1
srun cp2k.psmp h2o_f36.inp > output

Depending on the problem size, it may happen that the code stops with a segmentation fault due to insufficient stack size or due to threads exceeding their stack space. To circumvent this, we recommend inserting in the jobscript:

export OMP_STACKSIZE=512M
ulimit -s unlimited

CP2K v. 2022.2

Also CP2K v.2022.2 is available on Lise and Emmy. It has been built with support to:

Lise: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl, sirius, libvori and libbqb.
Emmy: libint, fftw3, libxc, elpa, scalapack, cosma, xsmm, spglib, mkl and sirius.

The corresponding module (cp2k/2022.2) is supposed to be used similarly as v. 2023.1.