Dynamic load balancing algorithm for molecular dynamics based on Voronoi cells domain decompositions ?
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?106 440 ? 10 6 particles on 65,536 MPI tasks.
molecular dynamics parallel load balancing computational geometry