[2] A vectorisable algorithm for calculating three-body interactions

L.J. Alvarez, A. Alavi, and J.I. Siepmann

Comput. Phys. Commun. 62, 179-186 (1991)

Publication 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.

A vectorisable algorithm for calculating three-body interactions