A vectorisable algorithm for calculating three-body interactions

Luis Javier Alvarez; Ali Alavi; Jörn Ilja Siepmann

doi:10.1016/0010-4655(91)90093-Z

A vectorisable algorithm for calculating three-body interactions

Luis Javier Alvarez, Ali Alavi, Jörn Ilja Siepmann

Chemistry (Twin Cities)

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

3 Scopus citations

Abstract

A new vectorisable algorithm is proposed for identifying the triads of particles required in the calculation of three-body interactions. Tests of this algorithm on a glassy silicate show a five-fold reduction of CPU time per configuration with respect to a simple triple-loop procedure. The calculation of the three-body interactions, using the new algorithm, takes only 10% of the total CPU time of the simulation.

Original language	English (US)
Pages (from-to)	179-186
Number of pages	8
Journal	Computer Physics Communications
Volume	62
Issue number	2-3
DOIs	https://doi.org/10.1016/0010-4655(91)90093-Z
State	Published - Mar 1991

Bibliographical note

Funding Information:
This research was supported by: the Conmiis-sion of the European Communities through a post-doctoral research grant (LJA); SERC Research Studentship (AA); Stipendium der Friedrich-Naumann-Stiftung aus Mitteln des Minis-teriums für Bildung und Wissenchaft der Bundes-republik Deutschland (JIS); SERC under Special Grant No. GR/E 68716. Several enlightening discussions with K.D. Hammonds and I.R. McDonald are gratefully acknowledged.

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Copyright 2014 Elsevier B.V., All rights reserved.

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title = "A vectorisable algorithm for calculating three-body interactions",

abstract = "A new vectorisable algorithm is proposed for identifying the triads of particles required in the calculation of three-body interactions. Tests of this algorithm on a glassy silicate show a five-fold reduction of CPU time per configuration with respect to a simple triple-loop procedure. The calculation of the three-body interactions, using the new algorithm, takes only 10% of the total CPU time of the simulation.",

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A vectorisable algorithm for calculating three-body interactions

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