BEAR Applications

NWChem 7.0.0-iomkl-2019b-Python-3.7.4

Unsupported: Use of this version of NWChem is not supported. More information on our Applications Support and Retention Policy.

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. NWChem software can handle: biomolecules, nanostructures, and solid-state; from quantum to classical, and all combinations; Gaussian basis functions or plane-waves; scaling from one to thousands of processors; properties and relativity.

Accessing NWChem 7.0.0-iomkl-2019b-Python-3.7.4

To load the module for NWChem 7.0.0-iomkl-2019b-Python-3.7.4 please use this command on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs):

module load bear-apps-unsupported/handbuilt/2019
module load NWChem/7.0.0-iomkl-2019b-Python-3.7.4

BEAR Apps Version

2019h

Known Issues

NWChem is not supported on BEAR Cloud or CaStLeS VMs. It should only be used on BlueBEAR.

More Information

For more information visit the NWChem website.

Dependencies

This version of NWChem has a direct dependency on: GlobalArrays/5.7.2-iomkl-2019b-peigs iomkl/2019b Python/3.7.4-GCCcore-8.3.0

Other Versions

These versions of NWChem are available on the BEAR systems (BlueBEAR, BEARCloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Last modified on 12th January 2021