Parallel computation of the MP2 energy on distributed memory computers

Antonio M. Márquez, Michel Dupuis

Research output: Contribution to journalArticle

28 Citations (Scopus)

Abstract

A parallel distributed implementation of the second‐order Møller‐Plesset perturbation theory method, widely used in quantum chemistry, is presented. Parallelization strategy and performance for the HONDO quantum chemistry program running on a network of Unix computers are also discussed. Superlinear speedups are obtained through a combined use of the CPU and memory of the different processors. Performance for standard and direct algorithms are presented and discussed. A superdirect algorithm that eliminates the communication bottleneck during the integral transformation step is also proposed. © 1995 by John Wiley & Sons, Inc.

Original languageEnglish
Pages (from-to)395-404
Number of pages10
JournalJournal of Computational Chemistry
Volume16
Issue number4
DOIs
Publication statusPublished - 1995

Fingerprint

Quantum Chemistry
Quantum chemistry
Distributed Memory
Parallel Computation
Program processors
Data storage equipment
Integral Transformation
Energy
Parallelization
Perturbation Theory
Eliminate
Communication
Strategy
Standards

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics

Cite this

Parallel computation of the MP2 energy on distributed memory computers. / Márquez, Antonio M.; Dupuis, Michel.

In: Journal of Computational Chemistry, Vol. 16, No. 4, 1995, p. 395-404.

Research output: Contribution to journalArticle

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