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.
Bibliographical noteFunding 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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