Relationships between efficiency of dynamic load balancing and particle concentration for parallel molecular dynamics simulation

This paper addresses a dynamic load balancing method of domain decomposition for 3-dimensional molecular dynamics on parallel computers. In order to reduce inter-processor communication overhead, we are introducing a concept of permanent cells to the dynamic load balancing method. Molecular dynamics simulations on a parallel computer T3E prove that the proposed method using load balancing much improves the execution time. Furthermore, we analyze theoretical effective ranges of the dynamic load balancing method, and compare them with experimental effective ranges obtained by parallel molecular dynamics simulations. As the result, the theoretical upper bounds predict experimental effective ranges. Moreover, with a very low density, DLB is more effective on smaller number of PEs.