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

Journal Article · Thu Jun 01 04:00:00 EDT 2000 · Computer Physics Communications

DOI:https://doi.org/10.1016/S0010-4655(00)00065-5· OSTI ID:15005640

Kendall, Ricky A ^[1]; Apra, Edoardo ^[2]; Bernholdt, David E ^[3]; Bylaska, Eric J ^[2]; Dupuis, Michel ^[2]; Fann, George I ^[2]; Harrison, Robert J ^[4]; Ju, Jialin ^[5]; Nichols, Jeffrey A ^[2]; Nieplocha, Jarek ^[2]; Straatsma, TP ^[2]; Windus, Theresa L ^[2]; Wong, Adrian T ^[5]

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1. UNKNOWN
2. BATTELLE (PACIFIC NW LAB)
3. Syracuse University
4. OAK RIDGE NATIONAL LAB
5. ASSOC WESTERN UNIVERSITY

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.

• Research Organization: Pacific Northwest National Lab., Richland, WA (US), Environmental Molecular Sciences Lab. (US)
• Sponsoring Organization: US Department of Energy (US)
• DOE Contract Number: AC06-76RL01830
• OSTI ID: 15005640
• Report Number(s): PNNL-SA-33454; 1; KP1301030
• Journal Information: Computer Physics Communications, Journal Name: Computer Physics Communications Journal Issue: 1-2 Vol. 128
• Country of Publication: United States
• Language: English

Related Subjects

99 GENERAL AND MISCELLANEOUS
COMPUTER ARCHITECTURE
COMPUTERIZED SIMULATION
DESIGN
DISTRIBUTED TOOL
ELECTRONIC STRUCTURE
ENVIRONMENTAL MOLECULAR SCIENCES LABORATORY
PARALLEL COMPUTATIONAL CHEMISTRY
IMPLEMENTATION
MOLECULAR DYNAMICS
N CODES
PERFORMANCE
QUANTUM MECHANICS