Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions
Journal Article
·
· Computer Physics Communications
- 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
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