A package for atomistic simulations of solid state, liquid, molecular, and biological systems offering a wide range of computational methods with the mixed Gaussian and plane waves approaches.

Description

The latest version available on Lise and Emmy is 2022.2. 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.

Availability

CP2K is freely available for all user 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/2022.2
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/2022.2
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:

Emmy

export OMP_STACKSIZE=512M
ulimit -s unlimited