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

Department of Chemical and Biological Engineering

University of Seville

Research output: Contribution to journal › Article › peer-review

29 Scopus citations

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
State	Published - Apr 1995

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abstract = "A parallel distributed implementation of the second‐order M{\o}ller‐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. {\textcopyright} 1995 by John Wiley \& Sons, Inc.",

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AB - 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.

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JO - Journal of Computational Chemistry

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ER -

Parallel computation of the MP2 energy on distributed memory computers

Abstract

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