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
NWChem is not currently available on any clusters at the OSC.
| Version | Pitzer |
|---|---|
| 7.2.3 | X |
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 Pitzer
Set-up
To configure your environment for use of NWChem, you must first load the gcc and mvapich libraries, then use
module load nwchem/version. To see which modules must be loaded for a specific version, use module spider nwchem/version. For example: to load NWChem 7.2.3, run the following command: module load gcc/12.3.0 mvapich/3.0 nwchem/7.2.3.Further Reading
Supercomputer:
Service:
Fields of Science:
