CP2K 2023.1-foss-2021b

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 2023.1-foss-2021b

To load the module for CP2K 2023.1-foss-2021b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load bear-apps/2021b
module load CP2K/2023.1-foss-2021b

There is a GPU enabled version of this module: CP2K 2023.1-foss-2021b-CUDA-11.4.1

BEAR Apps Version

2021b

Architectures

EL8-cascadelake — EL8-haswell — EL8-icelake

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR 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.
  • BEAR and CaStLeS Cloud VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

More Information

For more information visit the CP2K website.

Dependencies

This version of CP2K has a direct dependency on: FFTW/3.3.10-gompi-2021b foss/2021b Libint/2.6.0-GCC-11.2.0-lmax-6-cp2k libxc/5.1.6-GCC-11.2.0 libxsmm/1.17-GCC-11.2.0 PLUMED/2.8.0-foss-2021b

Other Versions

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

Last modified on 20th January 2023