CP2K: quantum chemistry and solid state physics package
Contents
Overview of package
Package: | CP2K |
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Description: | quantum chemistry and solid state physics package |
For more information: | https://github.com/electronic-structure/CP2K |
Categories: | |
License: | OpenSource (GPL v2) |
General usage information
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.
The cp2k.psmp, cp2k_shell.psmp, graph.psmp, and libc2pk_unittest.psmp commands have been added to your PATH.
Available versions of the package CP2K, by cluster
This section lists the available versions of the package CP2Kon the different clusters.
Available versions of CP2K on the Deepthought2 cluster (RHEL8)
Version | Module tags | CPU optimized for | GPU ready? |
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7.1 | cp2k/7.1 | ivybridge | Y |