A vectorisable algorithm for calculating three-body interactions

Luis Javier Alvarez, Ali Alavi, Jörn Ilja Siepmann

Research output: Contribution to journalArticlepeer-review

3 Scopus citations


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 languageEnglish (US)
Pages (from-to)179-186
Number of pages8
JournalComputer Physics Communications
Issue number2-3
StatePublished - 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.

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


Dive into the research topics of 'A vectorisable algorithm for calculating three-body interactions'. Together they form a unique fingerprint.

Cite this