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.
https://www.cp2k.org/
Available modules¶
The overview below shows which CP2K installations are available per target architecture in EESSI, ordered based on software version (new to old).
To start using CP2K, load one of these modules using a module load command like:
(This data was automatically generated on Thu, 12 Sep 2024 at 12:39:49 UTC)
| aarch64/generic | aarch64/neoverse_n1 | aarch64/neoverse_v1 | x86_64/generic | x86_64/amd/zen2 | x86_64/amd/zen3 | x86_64/amd/zen4 | x86_64/intel/haswell | x86_64/intel/skylake_avx512 | |
|---|---|---|---|---|---|---|---|---|---|
| CP2K/2023.1-foss-2023a | x | x | x | x | x | x | x | x | x |