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Title: NWChem: Exploiting Parallelism in Molecular Simulations

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 of the molecular dynamics simulation module, which is based on a domain decomposition, and provides implementation details on the data and communication structure and how the code deals with the complexity of atom redistribution and load balancing.

Authors:
; ;
Publication Date:
Research Org.:
Pacific Northwest National Lab. (PNNL), Richland, WA (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1024587
Report Number(s):
PNNL-SA-32122
Journal ID: ISSN 0010-4655; CPHCBZ; KP1704020; TRN: US201119%%480
DOE Contract Number:  
AC05-76RL01830
Resource Type:
Journal Article
Journal Name:
Computer Physics Communications, 128(1-2):377-385
Additional Journal Information:
Journal Volume: 128; Journal Issue: 1-2; Journal ID: ISSN 0010-4655
Country of Publication:
United States
Language:
English
Subject:
99 GENERAL AND MISCELLANEOUS//MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE; ATOMS; CHEMISTRY; COMMUNICATIONS; COMPUTERS; COMPUTER CODES; PROGRAMMING; DESIGN; IMPLEMENTATION; PARALLEL PROCESSING; PERFORMANCE; SIMULATION

Citation Formats

Straatsma, Tp, Philippopoulos, M., and Mccammon, J. A. NWChem: Exploiting Parallelism in Molecular Simulations. United States: N. p., 2000. Web. doi:10.1016/S0010-4655(00)00054-0.
Straatsma, Tp, Philippopoulos, M., & Mccammon, J. A. NWChem: Exploiting Parallelism in Molecular Simulations. United States. doi:10.1016/S0010-4655(00)00054-0.
Straatsma, Tp, Philippopoulos, M., and Mccammon, J. A. Thu . "NWChem: Exploiting Parallelism in Molecular Simulations". United States. doi:10.1016/S0010-4655(00)00054-0.
@article{osti_1024587,
title = {NWChem: Exploiting Parallelism in Molecular Simulations},
author = {Straatsma, Tp and Philippopoulos, M. and Mccammon, J. A.},
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 of the molecular dynamics simulation module, which is based on a domain decomposition, and provides implementation details on the data and communication structure and how the code deals with the complexity of atom redistribution and load balancing.},
doi = {10.1016/S0010-4655(00)00054-0},
journal = {Computer Physics Communications, 128(1-2):377-385},
issn = {0010-4655},
number = 1-2,
volume = 128,
place = {United States},
year = {2000},
month = {6}
}