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. 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.
Available modules
The overview below shows which NWChem installations are available per target architecture in the HPCC module system, ordered based on software version (new to old).
To start using NWChem, load one of these modules using a module load command like:
1 | |
(This data was automatically generated on Thu, 29 May 2025 at 12:00:16 EDT)
| neoverse_v1 | generic | zen2 | zen3 | zen4 | haswell | skylake_avx512 | |
|---|---|---|---|---|---|---|---|
| Grace Nodes | everywhere (except Grace nodes) | amd20 | amd22 | amd24 | intel16 | intel18,amd20-v100,amd21,intel21 | |
| NWChem/7.2.2-intel-2023a | - | x | - | - | - | - | - |