Difference between revisions of "CP2K 2016"
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'''CP2K/7.1'''-intel-2019b | '''CP2K/7.1'''-intel-2019b | ||
on environment hpc-env/6.4 | on environment ''hpc-env/6.4'': | ||
'''CP2K/5.1''' | '''CP2K/5.1''' | ||
on environment hpc-uniol-new | on environment ''hpc-uniol-new'': | ||
'''CP2K/3.0''' | '''CP2K/3.0''' | ||
== Using CP2K on the HPC cluster == | == Using CP2K on the HPC cluster == | ||
Revision as of 08:33, 24 September 2020
CP2K - Open Source Molecular Dynamics
Introduction
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.
Installed version
The currently installed versions of CP2K are
on environment hpc-env/8.3:
CP2K/7.1-intel-2019b
on environment hpc-env/6.4:
CP2K/5.1
on environment hpc-uniol-new:
CP2K/3.0
Using CP2K on the HPC cluster
Documentation
More documentation regarding CP2K can be found here.
