An adaptive curvilinear-coordinate approach to dynamic load balancing of parallel multiresolution molecular dynamics

We present a practical experience in adding a dynamic-load-balancing capability to an existing large parallel application - multiresolution molecular dynamics (MRMD) - which is based on uniform mesh decomposition. The new load-balancing scheme uses adaptive curvilinear coordinates to represent partition boundaries, Workloads are partitioned with a uniform 3-dimensional mesh in the curvilinear coordinate system, Simulated annealing is used to determine the optimal coordinate system which minimizes load imbalance and communication costs. The number of messages for performing simulations is minimal because of the underlying regular mesh topology. Periodic boundary conditions are naturally incorporated in the new scheme, Performance of the MRMD algorithm with the new load balancer has been tested for nonuniform multimillion-atom systems. (C) 1997 Elsevier Science B.V.