TY - JOUR

T1 - Quick search of neighbour particles in molecular dynamics simulations

AU - Novikov, P. L.

AU - Pavsky, K. V.

AU - Baranov, A. A.

N1 - Funding Information: This work was partially supported by the Ministry of Science and Higher Education of the Russian Federation (Project 0306-2019-0019). Publisher Copyright: © Published under licence by IOP Publishing Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.

PY - 2020/12/21

Y1 - 2020/12/21

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85098539429&partnerID=8YFLogxK

U2 - 10.1088/1742-6596/1680/1/012036

DO - 10.1088/1742-6596/1680/1/012036

M3 - Conference article

AN - SCOPUS:85098539429

VL - 1680

JO - Journal of Physics: Conference Series

JF - Journal of Physics: Conference Series

SN - 1742-6588

IS - 1

M1 - 012036

T2 - 13th International Conference on Computer-Aided Technologies in Applied Mathematics, ICAM 2020

Y2 - 7 September 2020 through 9 September 2020

ER -