CP2K
Background
- Web site: https://www.cp2k.org/
- Downloads: https://www.cp2k.org/download
- Apptainer containers: https://github.com/cp2k/cp2k-containers
- GitHub Page: https://github.com/cp2k/cp2k
- GitHub Releases: https://github.com/cp2k/cp2k/releases/
CP2K is a quantum chemistry and solid state physics software package that can perform atomistic simulations of
solid state, liquid, molecular, periodic, material, crystal, and biological systems.
CP2K provides a general framework for different modeling methods such as DFT using the mixed Gaussian and plane waves approaches GPW and GAPW.
Supported theory levels include DFT, MP2, RPA, GW, tight-binding (xTB, DFTB),
semi-empirical methods (AM1, PM3, PM6, RM1, MNDO, ...),
and classical force fields (AMBER, CHARMM, ...).
CP2K can do simulations of molecular dynamics, metadynamics, Monte Carlo, Ehrenfest dynamics,
vibrational analysis, core level spectroscopy, energy minimization,
and transition state optimization using NEB or dimer method.
CP2K is written in Fortran 2008 and can be run efficiently in parallel
using a combination of multi-threading, MPI, and CUDA.
Types of Executable files
CP2K provides a single and only Makefile in cp2k/makefiles/ directory. The actual compilation settings are set in cp2k/arch/arch.version files. The arch file is included in the Makefile during a building run.
Conventionally, there are four versions:
- 'sopt' - serial
- 'popt' - parallel (only MPI) - recommended for general usage
- 'ssmp' - parallel (only OpenMP)
- 'psmp' - parallel (MPI + OpenMP)