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

The following versions of NWChem are available on OSC clusters:

Version Oakley Owens
6.1 X*  
6.6   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.

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/6.1to 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.

Further Reading

Service: