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.

homepage: https://www.cp2k.org/

Available installations

CP2K version	Supported CPU targets	Supported GPU targets	EESSI version	Module
2023.1	generic: aarch64, x86_64 Arm: a64fx, neoverse_n1, neoverse_v1, nvidia/grace AMD: zen2, zen3, zen4 Intel: haswell, skylake_avx512, sapphirerapids, icelake, cascadelake	(none)	2023.06	CP2K/2023.1-foss-2023a