eprintid: 1406959
rev_number: 30
eprint_status: archive
userid: 608
dir: disk0/01/40/69/59
datestamp: 2013-09-25 18:56:16
lastmod: 2021-09-22 22:18:38
status_changed: 2013-09-25 18:56:16
type: article
metadata_visibility: show
item_issues_count: 0
creators_name: Welling, U
creators_name: Germano, G
title: Efficiency of linked cell algorithms
ispublished: pub
divisions: UCL
divisions: B04
divisions: C05
divisions: F48
keywords: Molecular simulation, Molecular dynamics, Monte Carlo, Neighbour list, Linked cell list, Linked cell reordering, Interaction sorting
note: © 2011. This manuscript version is published under a Creative Commons Attribution Non-commercial Non-derivative 4.0 International licence (CC BY-NC-ND 4.0). This licence allows you to share, copy, distribute and transmit the work for personal and non-commercial use providing author and publisher attribution is clearly stated. Further details about CC BY licences are available at http://creativecommons.org/licenses/by/4.0.
abstract: The linked cell algorithm is an essential part of molecular simulation software, both molecular dynamics and Monte Carlo. Though it scales linearly with the number of particles, there has been a constant interest in increasing its performance, because a large part of CPU time is spent to identify the interacting particles. Several recent publications proposed improvements to the algorithm and investigated their efficiency by applying them to particular setups. Here we develop a general method to evaluate the efficiency of these algorithms which is mostly independent of the parameters of the simulation, and test it for a number of linked cell algorithms. We also propose a combination of linked cell reordering and interaction sorting that performs well for a broad range of simulation setups.
date: 2011-03
official_url: http://dx.doi.org/10.1016/j.cpc.2010.11.002
vfaculties: VENG
oa_status: green
full_text_type: other
language: eng
primo: open
primo_central: open_green
verified: verified_manual
elements_source: WoS-Lite
elements_id: 904026
doi: 10.1016/j.cpc.2010.11.002
lyricists_name: Germano, Guido
lyricists_id: GGERM33
full_text_status: public
publication: Computer Physics Communications
volume: 182
number: 3
pagerange: 611-615
issn: 0010-4655
citation:        Welling, U;    Germano, G;      (2011)    Efficiency of linked cell algorithms.                   Computer Physics Communications , 182  (3)   pp. 611-615.    10.1016/j.cpc.2010.11.002 <https://doi.org/10.1016/j.cpc.2010.11.002>.       Green open access   
 
document_url: https://discovery.ucl.ac.uk/id/eprint/1406959/1/1006.1239v1.pdf