NWChem

NWChem aims to provide its users with computational chemistry tools that are scalable both in their ability to treat large scientific computational chemistry problems efficiently, and in their use of available parallel computing resources from high-performance parallel supercomputers to conventional workstation clusters.

Availability and Restrictions

Versions

The following versions of NWChem are available on OSC clusters:

Version Oakley Owens pitzer
6.1 X*    
6.6   X  
6.8   X* X*
* Current default version

You can use module spider nwchem to view available modules for a given machine. Feel free to contact OSC Help if you need other versions for your work.

Access

NWChem is available to all OSC users without restriction.

Publisher/Vendor/Repository and License Type

EMSL, Pacific Northwest National Lab., Open source

Usage

Usage on Oakley

Set-up

To configure your environment for use of NWChem, run the following command: module load nwchem. The default version will be loaded. To select a particular NWChem version, use module load nwchem/version. For example, use  module load nwchem/6.1 to load NWChem 6.1.

Usage on Owens

Set-up

To configure your environment for use of NWChem, run the following command: module load nwchem. The default version will be loaded. To select a particular NWChem version, use module load nwchem/version. For example, use module load nwchem/6.6 to load NWChem 6.6.

Usage on Pitzer

Set-up

To configure your environment for use of NWChem, run the following command: module load nwchem. The default version will be loaded. 

Further Reading

Supercomputer: 
Service: