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