High performance computational chemistry: NWChem and fully distributed parallel applications

M. F. Guest, E. Aprà, D. E. Bernholdt, H. A. Früchtl, R. J. Harrison, R. A. Kendall, R. A. Kutteh, X. Long, J. B. Nicholas, J. A. Nichols, H. L. Taylor, A. T. Wong, G. I. Fann, R. J. Littlefield, J. Nieplocha

Research output: Chapter in Book/Report/Conference proceedingConference contributionpeer-review

3 Scopus citations

Abstract

We describe the development, implementation and performance of the NWChem computational chemistry package. Targeting both present and future generations of massively parallel processors (MPP), this software features a variety of efficient parallel algorithms for a broad range of methods commonly used in computational chemistry. The emphasis throughout is on scalability and the distribution, as opposed to the replication, of key data structures. To facilitate such capabilities, we describe a shared non-uniform access memory model which simplifies parallel programming while at the same time providing for portability across both distributed- and shared-memory machines. As an example of the capabilities of NWChem, we outline the development and performance of a highly efficient and scalable algorithm for conducting selfconsistent field Density Functional calculations on molecular systems. A performance analysis of this module in calculations on the zeolite fragment Si28O67H30 (1673 basis functions) is presented for representative MPP systems, the IBM-SP2, Kendall Square Research KSR-2, the Intel Paragon and Cray T3D. Finally we consider, based on these figures, the scale of performance likely to be achieved on the next generation of MPP systems.

Original languageEnglish
Title of host publicationApplied Parallel Computing
Subtitle of host publicationComputations in Physics, Chemistry and Engineering Science - 2nd International Workshop, PARA 1995, Proceedings
EditorsJack Dongarra, Kaj Madsen, Jerzy Wasniewśki
PublisherSpringer Verlag
Pages278-294
Number of pages17
ISBN (Print)3540609024, 9783540609025
DOIs
StatePublished - 1996
Externally publishedYes
Event2nd International Workshop on Applied Parallel Computing in Computations in Physics, Chemistry and Engineering Science, PARA 1995 - Lyngby, Denmark
Duration: Aug 21 1995Aug 24 1995

Publication series

NameLecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics)
Volume1041
ISSN (Print)0302-9743
ISSN (Electronic)1611-3349

Conference

Conference2nd International Workshop on Applied Parallel Computing in Computations in Physics, Chemistry and Engineering Science, PARA 1995
Country/TerritoryDenmark
CityLyngby
Period08/21/9508/24/95

Fingerprint

Dive into the research topics of 'High performance computational chemistry: NWChem and fully distributed parallel applications'. Together they form a unique fingerprint.

Cite this