Title: Towards auto-tuning Multi-Site Molecular Dynamics simulations with AutoPas
Authors: Newcome, Samuel James
Gratl, Fabio Alexander
Neumann, Philipp 
Bungartz, Hans Joachim
Language: eng
Keywords: Auto-tuning;AutoPass;High performance computing;Molecular Dynamics;Multi-Site Molecular Dynamics
Subject (DDC): 000 Informatik, Information & Wissen, allgemeine Werke
500 Naturwissenschaften
Issue Date: 1-Dec-2023
Publisher: Elsevier
Document Type: Article
Journal / Series / Working Paper (HSU): Journal of Computational and Applied Mathematics
Volume: 433
Page Start: 115278
Page End: 115278
Publisher Place: Amsterdam
There exists an extensive literature of algorithms for short-range pairwise interactions in particle simulations, however, there is no single algorithm that performs the most optimally in every scenario, motivating the use of auto-tuning to select the optimal pairwise interaction algorithm. Previous efforts to auto-tune Molecular Dynamics have focused on Single-Site Molecular Dynamics, where the computational cost for the intermolecular force calculation is constant. Alternatively, for Multi-Site Molecular Dynamics, the cost of this calculation varies with the number of sites, which, as we show in this paper, can result in different optimal algorithms. Despite this further benefit for auto-tuning, it has yet to be applied to Multi-Site Molecules. In this paper, we introduce an implementation of Multi-Site Molecular Dynamics that is integrated with AutoPas. Using this implementation, we analyse how the relative performance between these algorithms varies as the number of sites varies, for both homogeneous and heterogeneous molecule distributions, and for two different hardware. Furthermore, we demonstrate the advantage of auto-tuning in the context of Multi-Site Molecular Dynamics using the node-level short-range particle simulation library, AutoPas.
Organization Units (connected with the publication): High Performance Computing 
ISSN: 03770427
Publisher DOI: 10.1016/j.cam.2023.115278
Appears in Collections:3 - Reported Publications

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