High performance computational chemistry: An overview of NWChem a distributed parallel application. (English) Zbl 1002.81571

Kendall, Ricky A.; Aprà, Edoardo; Bernholdt, David E.; Bylaska, Eric J.; Dupuis, Michel; Fann, George I.; Harrison, Robert J.; Ju, Jialin; Nichols, Jeffrey A.; Nieplocha, Jarek; Straatsma, T. P.; Windus, Theresa L.; Wong, Adrian T.

Comput. Phys. Commun. 128, No. 1-2, 260-283 (2000).

Summary: NWChem is the software package for computational chemistry on massively parallel computing systems developed by the High Performance Computational Chemistry Group for the Environmental Molecular Sciences Laboratory. The software provides a variety of modules for quantum mechanical and classical mechanical simulation. This article describes the design and some implementation details of the overall NWChem architecture. The architecture facilitates rapid development and portability of fully distributed application modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem.

MSC:

81V55	Molecular physics
81-08	Computational methods for problems pertaining to quantum theory

Keywords:

design and some implementation details

Software:

NWChem; POLYRATE