CP2K 2016

CP2K - Open Source Molecular Dynamics

Introduction

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 DFTB, LDA, GGA, MP2, RPA, 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.

Installed version

The currently installed versions of CP2K are

on environment hpc-env/8.3:

CP2K/7.1-intel-2019b
CP2K/8.2-gomkl-2019b
CP2K/9.1-intel-2019b
CP2K/2022.1-intel-2019b-FFTW-MKL-usempi
CP2K/2022.1-intel-2019b-FFTW-MKL
CP2K/2022.1-intel-2019b

on environment hpc-env/6.4:

CP2K/5.1

on environment hpc-uniol-env:

CP2K/3.0

Documentation

More documentation regarding CP2K can be found here.