High performance computational chemistry: An overview of NWChem a distributed parallel application

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 mech...

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Bibliographic Details
Published in:Computer physics communications 2000-06, Vol.128 (1-2), p.260-283
Main Authors: 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.
Format: Article
Language:English
Subjects:
Distributed tools
Electronic structure
Molecular dynamics
Parallel computational chemistry
Portability
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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.
ISSN:0010-4655
1879-2944
DOI:10.1016/S0010-4655(00)00065-5