cp2k

Molecular Modeling and Simulation

Software Description

From cp2k.org: 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.


Info

Module Name

cp2k

Last Updated On

08/29/2023

Support Level

Primary Support

Software Access Level

Open Access

Home Page

https://www.cp2k.org

Documentation

Software Description

From cp2k.org: 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.

General Linux

To load this module for use in a Linux environment, you can run the command:

module load cp2k

Depending on where you are working, there may be more than one version of cp2k available. To see which modules are available for loading you can run:

module avail cp2k

Agate Modules

Default

testing.7.1-ompi-3.1.6

Other Modules

6.1-centos7, 8.1-mvapich-2.3.5, 8.1-ompi-3.1.6, 9714a7-ompi-3.1.6, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Mangi Modules

Default

testing.7.1-ompi-3.1.6

Other Modules

6.1-centos7, 8.1-mvapich-2.3.5, 8.1-ompi-3.1.6, 9714a7-ompi-3.1.6, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Mesabi Modules

Default

testing.7.1-ompi-3.1.6

Other Modules

6.1-centos7, 8.1-mvapich-2.3.5, 8.1-ompi-3.1.6, 9714a7-ompi-3.1.6, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12