CP2K 2023.2-foss-2022a-CUDA-11.7.0

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.

Accessing CP2K 2023.2-foss-2022a-CUDA-11.7.0

To load the module for CP2K 2023.2-foss-2022a-CUDA-11.7.0 please use this command on the BEAR systems (BlueBEAR and BEAR Cloud VMs):

📋 module load bear-apps/2022a
module load CP2K/2023.2-foss-2022a-CUDA-11.7.0

There is a CPU version of this module: CP2K 2023.2-foss-2022a

BEAR Apps Version



EL8-icelake (GPUs: NVIDIA A100, NVIDIA A30) — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

More Information

For more information visit the CP2K website.


This version of CP2K has a direct dependency on: CUDA/11.7.0 FFTW/3.3.10-GCC-11.3.0 foss/2022a Libint/2.7.2-GCC-11.3.0-lmax-6-cp2k libxc/5.2.3-GCC-11.3.0 libxsmm/1.17-GCC-11.3.0 NCCL/2.12.12-GCCcore-11.3.0-CUDA-11.7.0 PLUMED/2.8.1-foss-2022a

Other Versions

These versions of CP2K are available on the BEAR systems (BlueBEAR and BEAR Cloud VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 13th October 2023