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Title: High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application

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. This 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.

Authors:
 [1];  [2];  [3];  [2];  [2];  [2];  [4];  [5];  [2];  [2];  [2];  [2];  [5]
  1. (UNKNOWN)
  2. (BATTELLE (PACIFIC NW LAB))
  3. (Syracuse University)
  4. (OAK RIDGE NATIONAL LAB)
  5. (ASSOC WESTERN UNIVERSITY)
Publication Date:
Research Org.:
Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Lab. (US)
Sponsoring Org.:
US Department of Energy (US)
OSTI Identifier:
15005640
Report Number(s):
PNNL-SA-33454
1; KP1301030; TRN: US200323%%450
DOE Contract Number:  
AC06-76RL01830
Resource Type:
Journal Article
Journal Name:
Computer Physics Communications
Additional Journal Information:
Journal Volume: 128; Journal Issue: 1-2; Other Information: PBD: 1 Jun 2000
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; COMPUTER ARCHITECTURE; DESIGN; IMPLEMENTATION; PERFORMANCE; COMPUTERIZED SIMULATION; N CODES; QUANTUM MECHANICS; ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY, PARALLEL COMPUTATIONAL CHEMISTRY; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; DISTRIBUTED TOOL

Citation Formats

Kendall, Ricky A., Apra, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, TP, Windus, Theresa L., and Wong, Adrian T. High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application. United States: N. p., 2000. Web. doi:10.1016/S0010-4655(00)00065-5.
Kendall, Ricky A., Apra, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, TP, Windus, Theresa L., & Wong, Adrian T. High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application. United States. doi:10.1016/S0010-4655(00)00065-5.
Kendall, Ricky A., Apra, Edoardo, Bernholdt, David E., Bylaska, Eric J., Dupuis, Michel, Fann, George I., Harrison, Robert J., Ju, Jialin, Nichols, Jeffrey A., Nieplocha, Jarek, Straatsma, TP, Windus, Theresa L., and Wong, Adrian T. Thu . "High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application". United States. doi:10.1016/S0010-4655(00)00065-5.
@article{osti_15005640,
title = {High Performance Computational Chemistry: An Overview of NWChem a Distributed Parallel Application},
author = {Kendall, Ricky A. and Apra, Edoardo and Bernholdt, David E. and Bylaska, Eric J. and Dupuis, Michel and Fann, George I. and Harrison, Robert J. and Ju, Jialin and Nichols, Jeffrey A. and Nieplocha, Jarek and Straatsma, TP and Windus, Theresa L. and Wong, Adrian T.},
abstractNote = {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. This 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.},
doi = {10.1016/S0010-4655(00)00065-5},
journal = {Computer Physics Communications},
number = 1-2,
volume = 128,
place = {United States},
year = {2000},
month = {6}
}