NWChem 7.0.0-iomkl-2019b-Python-3.7.4

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 and BEAR Cloud VMs):

📋 module load NWChem/7.0.0-iomkl-2019b-Python-3.7.4

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-icelake — EL8-sapphirerapids

The listed architectures consist of two part: OS-CPU. The OS used is represented by EL and there are several different processor (CPU) types available on BlueBEAR. More information about the processor types on BlueBEAR is available on the BlueBEAR Job Submission page.

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

Last modified on 12th January 2021