CP2K

module avail cp2k/

CP2K is a program 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.

Usage – CP2K 2025.1 (Singularity Container)

The latest version, CP2K 2025.1, is available as a Singularity container.

CPU version

To automatically select the optimized container based on CPU capabilities:

grep -q 'flags.*avx512f' /proc/cpuinfo && TYP=skylake-avx512 || TYP=generic
singularity exec /cvmfs/singularity.metacentrum.cz/elixir/cp2k/2025.1-cpu-${TYP}.sif cp2k -h

GPU version

To use the GPU-enabled version of CP2K, use the --nv flag:

singularity exec --nv /cvmfs/singularity.metacentrum.cz/elixir/cp2k/2025.1-gpu.sif cp2k ...

Usage – Classic Module

Initialization also provides an MPI-enabled executable and sets the CP2K environment variable pointing to the installation directory.

Example usage with test data:

qsub -I -l select=8:ncpus=1:mem=4gb:scratch_local=1gb -l walltime=2:00:00
module add cp2k-6.1
cd $SCRATCHDIR
cp -r /software/cp2k/3.0/tests .
cd tests/TAMC/regtest
mpirun cp2k.psmp ./dimer.inp

This application supports parallel computing (MPI, OpenMP) which can have weird consequences.

The MPI parallelism is more robust and efficient enough even with more processes on the same node, that the mixed mode MPI/OpenMP parallelism is not worth trying. Moreover, the calculation crashes when more than 1 OpenMP parallel MPI process runs on the same node (valid for version 4.1).

Last updated: May 13, 2025