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 | Owens | Pitzer |
|---|---|---|
| 6.6 | X | |
| 6.8 | X | X |
| 7.0 | 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. If you have any questions, please contact OSC Help.
Publisher/Vendor/Repository and License Type
EMSL, Pacific Northwest National Lab., Open source
Usage
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
Service:
Fields of Science:
