Parallel Computation for Particle Simulations Based on Object-Oriented Design

Particle simulations including classical molecular dynamics (MD) and particle-in-cell (PIC) have some common characteristics, which include dynamic movement of particles, spatial locality of particle computation, etc. In consideration of these characteristics, firstly, particle-patch-data object is presented. The object is a group of particles in a single patch. The patch is a rectangular block including many cells. Secondly, a corresponding parallel algorithm is designed. The algorithm deals with dynamical load balancing, particles migration and data exchange among these objects. Finally, the algorithm is implemented on JASMIN infrastructure. Then, parallel classical molecular dynamics program and parallel PIC program are developed. Numerical experimental results of PIC program show that the parallel efficiency with 80% is demonstrated by simulating a complex physical model including 3 million cells and 20 million particles on 64 processors of one MPP.