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, BEAR Cloud VMs, and CaStLeS VMs):

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

BEAR Apps Version

2019b

Architectures

EL8-cascadelake — EL8-haswell

The listed architectures consist of two part: OS-CPU.

  • BlueBEAR: The OS used on BlueBEAR 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.
  • BEAR Cloud and CaStLeS VMs: These VMs can have one of two OSes. Those with access to a BEAR Cloud or CaStLeS VM should check that the listed architectures for an application include the OS of VM being used. The VMs, irrespective of OS, will use the haswell CPU type.

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, BEAR Cloud VMs, and CaStLeS VMs). These will be retained in accordance with our Applications Support and Retention Policy.

Version BEAR Apps Version
7.0.0-intel-2019b-Python-3.7.4 2019b

Last modified on 12th January 2021