Partitioning 3D space for parallel many-particle simulations

Abstract

In a common approach for parallel processing applied to simulations of manyparticle systems with short-ranged interactions and uniform density, the simulation cell is partitioned into domains of equal shape and size, each of which is assigned to one processor. We compare the commonly used simple-cubic (SC) domain shape to domain shapes chosen as the Voronoi cells of BCC and FCC lattices. The latter two are found to result in superior partitionings with respect to communication overhead. Other domain shapes, relevant for a small number of processors, are also discussed. The higher efficiency with BCC and FCC partitionings is demonstrated in simulations of the sillium model for amorphous silicon.