Introduction

CP2K is a quantum chemistry and solid-state physics package that can perform atomic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems. It provides a general framework for different modeling methods. It supports DFTB, LDA, GGA, MP2, RPA, semi-empirical methods (AM1, PM3, PM6, RM1, and MNDO), and classical force fields (AMBER and CHARMM). CP2K can use NEB or dimer method to do simulations of molecular dynamics, metadynamics, Monte Carlo, Ellenfast dynamics, vibration analysis, core level spectroscopy, energy minimization, and transition state optimization.

For more information about CP2K, visit the official CP2K website.

Programming language: Fortran 2008

Brief description: a quantum chemistry and solid-state physics package used to perform atomic simulations of solid state, liquid, molecular, periodic, material, crystal, and biological systems

Open source license: GPL

For CP2K 7.1 on CentOS 7.6, you are advised to use the dedicated software porting function of the Kunpeng DevKit to port CP2K to the Kunpeng platform. For details, see Dedicated Software Porting.