Quick search of neighbour particles in molecular dynamics simulations

Abstract

Abstract Quicksort algorithm as an assistant preliminary tool is proposed for acceleration of neighbour search procedure in the frame of molecular dynamics simulations. Simple estimations are made showing that the number of operations required to determine all the neighbours within a system of particles can be reduced by 2-3 orders of magnitude due to the preliminary sorting. Test molecular dynamics simulations carried out for virtual crystal structure containing atoms manifest 9-fold acceleration achieved by the modified algorithm.