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

NWChem is not currently available on any clusters at the OSC.

Version	Pitzer	Cardinal
7.2.3	X	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

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 intel/2021.10.0 mvapich/4.1 nwchem/7.2.3.

Performance

The performance results were obtained by running the C₂₄₀ benchmark using NWChem version 7.2.3.

Cluster	# CPUs	Build Dependencies	CPU Time
Cardinal	96	intel/2021.10.0 mvapich/4.1	1948s
Pitzer	48	intel/2021.10.0 mvapich/4.1	2730s