CP2K
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.
Sample scripts for CP2K use are available in directory /opt/packages/examples/cp2k on Bridges.
Documentation
Usage
To see what versions of CP2K are available type
module avail CP2K
To see what other modules are needed, what commands are available and how to get additional help type
module help CP2K
To use CP2K, include a command like this in your batch script or interactive session to load the CP2K module:
module load CP2K
Be sure you also load any other modules needed, as listed by the module help CP2K command.
