CP2K 2023.2-foss-2022aCP2K 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
To load the module for CP2K 2023.2-foss-2022a please use this command on the BEAR systems (BlueBEAR, BEAR Cloud VMs, and CaStLeS VMs):
module load bear-apps/2022a
module load CP2K/2023.2-foss-2022a
BEAR Apps Version
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.
For more information visit the CP2K website.
|BEAR Apps Version
Last modified on 13th October 2023