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Hybrid parallelization of molecular dynamics simulations to reduce load imbalance

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10.1007/s11227-021-04214-4
 
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hdl:2117/364810

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Morillo, Julian
Vassaux, Maxime
Coveney, Peter V.
Garcia Gasulla, MartaMés informació
Document typeArticle
Defense date2022
PublisherSpringer
Rights accessOpen Access
All rights reserved. This work is protected by the corresponding intellectual and industrial property rights. Without prejudice to any existing legal exemptions, reproduction, distribution, public communication or transformation of this work are prohibited without permission of the copyright holder
ProjectPOP2 - Performance Optimisation and Productivity 2 (EC-H2020-824080)
Abstract
The most widely used technique to allow for parallel simulations in molecular dynamics is spatial domain decomposition, where the physical geometry is divided into boxes, one per processor. This technique can inherently produce computational load imbalance when either the spatial distribution of particles or the computational cost per particle is not uniform. This paper shows the benefits of using a hybrid MPI+OpenMP model to deal with this load imbalance. We consider LAMMPS (Large-scale Atomic/Molecular Massively Parallel Simulator), a prototypical molecular dynamics simulator that provides its own balancing mechanism and an OpenMP implementation for many of its modules, allowing for a hybrid setup. In this work, we extend the current OpenMP implementation of LAMMPS and optimize it and evaluate three different setups: MPI-only, MPI with the LAMMPS balance mechanism, and hybrid setup using our improved OpenMP version. This comparison is made using the five standard benchmarks included in the LAMMPS distribution plus two additional test cases. Results show that the hybrid approach can deal with load balancing problems better and more effectively (50% improvement versus MPI-only for a highly imbalanced test case) than the LAMMPS balance mechanism (only 43% improvement) and improve simulations with issues other than load imbalance.
CitationMorillo, J. [et al.]. Hybrid parallelization of molecular dynamics simulations to reduce load imbalance. "Journal of Supercomputing", 2022, 
URIhttp://hdl.handle.net/2117/364810
DOI10.1007/s11227-021-04214-4
ISSN0920-8542
1573-0484
Publisher versionhttps://link.springer.com/article/10.1007/s11227-021-04214-4
Other identifiershttps://rdcu.be/cE8iB
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  • Computer Sciences - Articles de revista [272]
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