Parallel computation of the MP2 energy on distributed memory computers

Antonio M. Márquez; Michel Dupuis

doi:10.1002/jcc.540160402

Parallel computation of the MP2 energy on distributed memory computers

Antonio M. Márquez, Michel Dupuis

Pacific Northwest National Laboratory

Research output: Contribution to journal › Article

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 language	English
Pages (from-to)	395-404
Number of pages	10
Journal	Journal of Computational Chemistry
Volume	16
Issue number	4
DOIs	https://doi.org/10.1002/jcc.540160402
Publication status	Published - 1995

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ASJC Scopus subject areas

Chemistry(all)
Computational Mathematics

Cite this

Márquez, A. M., & Dupuis, M. (1995). Parallel computation of the MP2 energy on distributed memory computers. Journal of Computational Chemistry, 16(4), 395-404. https://doi.org/10.1002/jcc.540160402

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10.1002/jcc.540160402