CP2K

Software Summary

Mesabi

Default Module: 

8.1-mvapich-2.3.5

Other Modules Available: 

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

Last Updated On: 

Wednesday, April 28, 2021

Mesabi K40

Default Module: 

8.1-mvapich-2.3.5
Other Modules Available: 

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

Last Updated On: 

Wednesday, April 28, 2021

Mangi

Default Module: 
8.1-mvapich-2.3.5
Other Modules Available: 

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

Last Updated On: 

Wednesday, April 28, 2021

Mangi v100

Default Module: 

8.1-mvapich-2.3.5
Other Modules Available: 

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

Last Updated On: 

Wednesday, April 28, 2021

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: 

Wednesday, April 28, 2021

Support Level: 
Primary Support
Software Access Level: 
Open Access
Home Page: 
Link
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