Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions

Journal Article · Sat Dec 01 00:00:00 EST 2012 · Computer Physics Communications

DOI:https://doi.org/10.1016/j.cpc.2012.07.013· OSTI ID:1165779

Fattebert, J.-L. ^[1]; Richards, D.F. ^[1]; Glosli, J.N. ^[1]

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1. Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)

We present a new algorithm for automatic parallel load balancing in classical molecular dynamics. It assumes a spatial domain decomposition of particles into Voronoi cells. It is a gradient method which attempts to minimize a cost function by displacing Voronoi sites associated with each processor/sub-domain along steepest descent directions. Excellent load balance has been obtained for quasi-2D and 3D practical applications, with up to 440·10⁶ particles on 65,536 MPI tasks.

• Research Organization: Lawrence Livermore National Lab. (LLNL), Livermore, CA (United States)
• Sponsoring Organization: USDOE
• DOE Contract Number: DE-AC52-07NA27344
• OSTI ID: 1165779
• Journal Information: Computer Physics Communications, Vol. 183, Issue 12; ISSN 0010-4655
• Publisher: Elsevier
• Country of Publication: United States
• Language: English

Related Subjects

75 CONDENSED MATTER PHYSICS
SUPERCONDUCTIVITY AND SUPERFLUIDITY
97 MATHEMATICS, COMPUTING, AND INFORMATION SCIENCE
MOLECULAR DYNAMICS
PARALLEL LOAD BALANCING
COMPUTATIONAL GEOMETRY