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

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

Research output: Contribution to journalArticle

658 Citations (Scopus)

Abstract

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 applications modules. We also delineate some of the functionality within NWChem and show performance of a few of the modules within NWChem.

Original languageEnglish
Pages (from-to)260-283
Number of pages24
JournalComputer Physics Communications
Volume128
Issue number1
DOIs
Publication statusPublished - Jun 9 2000

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Computational chemistry
computational chemistry
modules
Parallel processing systems
Software packages
computer programs
Computer systems
simulation

ASJC Scopus subject areas

  • Computer Science Applications
  • Physics and Astronomy(all)

Cite this

High performance computational chemistry : an overview of NWChem a distributed parallel application. / 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.

In: Computer Physics Communications, Vol. 128, No. 1, 09.06.2000, p. 260-283.

Research output: Contribution to journalArticle

Kendall, RA, Aprà, E, Bernholdt, DE, Bylaska, EJ, Dupuis, M, Fann, GI, Harrison, RJ, Ju, J, Nichols, JA, Nieplocha, J, Straatsma, TP, Windus, TL & Wong, AT 2000, 'High performance computational chemistry: an overview of NWChem a distributed parallel application', Computer Physics Communications, vol. 128, no. 1, pp. 260-283. https://doi.org/10.1016/S0010-4655(00)00065-5
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. / High performance computational chemistry : an overview of NWChem a distributed parallel application. In: Computer Physics Communications. 2000 ; Vol. 128, No. 1. pp. 260-283.
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