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Quick search of neighbour particles in molecular dynamics simulations. / Novikov, P. L.; Pavsky, K. V.; Baranov, A. A.

In: Journal of Physics: Conference Series, Vol. 1680, No. 1, 012036, 21.12.2020.

Research output: Contribution to journal › Conference article › peer-review

Harvard

Novikov, PL, Pavsky, KV & Baranov, AA 2020, 'Quick search of neighbour particles in molecular dynamics simulations', Journal of Physics: Conference Series, vol. 1680, no. 1, 012036. https://doi.org/10.1088/1742-6596/1680/1/012036

APA

Novikov, P. L., Pavsky, K. V., & Baranov, A. A. (2020). Quick search of neighbour particles in molecular dynamics simulations. Journal of Physics: Conference Series, 1680(1), [012036]. https://doi.org/10.1088/1742-6596/1680/1/012036

Vancouver

Novikov PL, Pavsky KV, Baranov AA. Quick search of neighbour particles in molecular dynamics simulations. Journal of Physics: Conference Series. 2020 Dec 21;1680(1):012036. doi: 10.1088/1742-6596/1680/1/012036

Author

Novikov, P. L. ; Pavsky, K. V. ; Baranov, A. A. / Quick search of neighbour particles in molecular dynamics simulations. In: Journal of Physics: Conference Series. 2020 ; Vol. 1680, No. 1.

BibTeX

@article{8a4c50e749fc4c04ba174b0c2e2811e2,
title = "Quick search of neighbour particles in molecular dynamics simulations",
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. ",
author = "Novikov, {P. L.} and Pavsky, {K. V.} and Baranov, {A. A.}",
note = "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: {\textcopyright} Published under licence by IOP Publishing Ltd. Copyright: Copyright 2020 Elsevier B.V., All rights reserved.; 13th International Conference on Computer-Aided Technologies in Applied Mathematics, ICAM 2020 ; Conference date: 07-09-2020 Through 09-09-2020",
year = "2020",
month = dec,
day = "21",
doi = "10.1088/1742-6596/1680/1/012036",
language = "English",
volume = "1680",
journal = "Journal of Physics: Conference Series",
issn = "1742-6588",
publisher = "IOP Publishing Ltd.",
number = "1",

}

RIS

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 -

ID: 27372551