CP2K

Description

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.

More information

  • Homepage: https://www.cp2k.org/

Availability

Module

Generic

E5

Lake

Epyc

Cascade

CP2K/8.2-foss-2021a-CUDA-11.4.1

CP2K/8.2-foss-2021a

CP2K/2023.1-foss-2023a