Introduction

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.

CP2K is available using the command:

module load CP2K

• More about CP2K
• More about modules

Available versions:

• 4.1-intel-2016b (new from 15-05-2017)