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Fast neighbor lists for adaptive-resolution particle simulations


Awile, Omar; Büyükkeçeci, Ferit; Reboux, Sylvain; Sbalzarini, Ivo F (2012). Fast neighbor lists for adaptive-resolution particle simulations. Computer Physics Communications, 183(5):1073-1081.

Abstract

Particle methods provide a simple yet powerful framework for simulating both discrete and continuous systems either deterministically or stochastically. The inherent adaptivity of particle methods is particularly appealing when simulating multiscale models or systems that develop a wide spectrum of length scales. Evaluating particle–particle interactions using neighbor-finding algorithms such as cell lists or Verlet lists, however, quickly becomes inefficient in adaptive-resolution simulations where the interaction cutoff radius is a function of space. We present a novel adaptive-resolution cell list algorithm and the associated data structures that provide efficient access to the interaction partners of a particle, independent of the (potentially continuous) spectrum of cutoff radii present in a simulation. We characterize the computational cost of the proposed algorithm for a wide range of resolution spans and particle numbers, showing that the present algorithm outperforms conventional uniform-resolution cell lists in most adaptive-resolution settings.

Abstract

Particle methods provide a simple yet powerful framework for simulating both discrete and continuous systems either deterministically or stochastically. The inherent adaptivity of particle methods is particularly appealing when simulating multiscale models or systems that develop a wide spectrum of length scales. Evaluating particle–particle interactions using neighbor-finding algorithms such as cell lists or Verlet lists, however, quickly becomes inefficient in adaptive-resolution simulations where the interaction cutoff radius is a function of space. We present a novel adaptive-resolution cell list algorithm and the associated data structures that provide efficient access to the interaction partners of a particle, independent of the (potentially continuous) spectrum of cutoff radii present in a simulation. We characterize the computational cost of the proposed algorithm for a wide range of resolution spans and particle numbers, showing that the present algorithm outperforms conventional uniform-resolution cell lists in most adaptive-resolution settings.

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Additional indexing

Item Type:Journal Article, refereed, original work
Communities & Collections:Special Collections > SystemsX.ch
Special Collections > SystemsX.ch > Research, Technology and Development Projects > LipidX
Special Collections > SystemsX.ch > Research, Technology and Development Projects
Dewey Decimal Classification:570 Life sciences; biology
Language:English
Date:2012
Deposited On:05 Jul 2013 12:15
Last Modified:05 Apr 2016 16:51
Publisher:Elsevier
ISSN:0010-4655
Publisher DOI:https://doi.org/10.1016/j.cpc.2012.01.003

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