CP2K

Software Summary

Mesabi

Default Module: 

testing.7.1-ompi-3.1.6

Other Modules Available: 

6.1-centos7, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Last Updated On: 

Friday, September 4, 2020

Mesabi K40

Default Module: 

testing.7.1-ompi-3.1.6
Other Modules Available: 

6.1-centos7, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Last Updated On: 

Friday, September 4, 2020

Mangi

Default Module: 
testing.7.1-ompi-3.1.6
Other Modules Available: 

6.1-centos7, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Last Updated On: 

Friday, September 4, 2020

Mangi v100

Default Module: 

testing.7.1-ompi-3.1.6
Other Modules Available: 

6.1-centos7, testing.7.1-ompi-3.1.6, 2.6.1-impi-intel, ompi-intel12

Last Updated On: 

Friday, September 4, 2020

NICE

Default Module: 

ompi-intel12

Other Versions Available: 

2.6.1-impi-intel, ompi-intel12

Last Updated On: 

Monday, August 27, 2018

Last Updated On: 

Friday, September 4, 2020

Support Level: 
Primary Support
Software Access Level: 
Open Access
Software Categories: 
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.

Software Documentation

Software Documentation Tabs