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 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
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.
| Version | BEAR Apps Version |
|---|---|
| 2023.1-foss-2021b-CUDA-11.4.1 | 2021b |
| 9.1-iomkl-2021a | 2021a |
| 9.1-foss-2021a | 2021a |
| 8.1-iomkl-2020b | 2020b |
| 8.1-fosscuda-2020b | 2020b |
| 8.1-foss-2020b | 2020b |
Last modified on 20th January 2023