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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 DFTBLDAGGAMP2RPA, semi-empirical methods (AM1PM3PM6RM1MNDO, …), and classical force fields (AMBERCHARMM, …). 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.

Sample scripts for CP2K use are available in directory /opt/packages/examples/CP2K on Bridges-2.


Usage on Bridges-2

To see what versions of CP2K are available and if there is more than one, which is the default, along with some help, type

module spider cp2k

To use CP2K, include a command like this in your batch script or interactive session to load the CP2K module: (note ‘module load’ is case-sensitive):

module load CP2K