Table of Contents
Purpose: ab initio electronic structure, ab initio molecular dynamics
Latest version: 5.1
Availability: pirineus, collserola
Licence: open source
Documentation: Reference Manual
Description
CP2K is a program for ab initio electronic structure calculations and molecular dynamics.
CP2K is geared towards, but not restricted to, massive parallel computations using mixed plane-wave/Gaussian bases and pseudopotentials. It can implement a variety of methods, including semiempirical, HF, DFT (LDA, GGA, meta-GGA, hybrid), MP2 and TD-DFT, for molecular and periodic systems.
It can also perform both classical and ab initio molecular dynamics, Monte Carlo, and minimum energy path calculations.
A more detailed description can be found in this webpage.
Licence
CP2K operates under a GNU GPL licence.
Available Versions
The currently available versions of CP2K in our facilities are:
- 2.2 (pirineus)
- 2.5.1 (collserola)
- 3.0 (all)
- 3.0-ompi (pirineus)
- 4.1 (collserola)
- 5.1
To load a version, call it in a script via
module load cp2k/3.0
More detailed information on versions can be found here.