CP2K 8.1-fosscuda-2020b
There is a newer version of CP2K
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 8.1-fosscuda-2020b
To load the module for CP2K 8.1-fosscuda-2020b please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):
module load CP2K/8.1-fosscuda-2020b
There is a CPU version of this module: CP2K 8.1-foss-2020b
BEAR Apps Version
More Information
For more information visit the CP2K website.
Dependencies
This version of CP2K has a direct dependency on: FFTW/3.3.8-gompic-2020b fosscuda/2020b Libint/2.6.0-GCC-10.2.0-lmax-6-cp2k libxc/4.3.4-GCC-10.2.0 PLUMED/2.6.2-fosscuda-2020b
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 | 2021b |
| 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-foss-2020b | 2020b |
Last modified on 23rd June 2021