FPGA-Based Multigrid Computation for Molecular Dynamics Simulations

FPGA-based acceleration of molecular dynamics (MD) has been the subject of several recent studies. Implementing long-range forces, however, has only recently been addressed. Here we describe a solution based on the multigrid method. We show that multigrid is, in general, an excellent match to FPGAs: the primary operations take advantage of the large number of independently addressable RAMs and the efficiency with which complex systolic structures can be implemented. The multigrid accelerator has been integrated into our existing MD system, and an overall performance gain of 5x to 7x has been obtained, depending on hardware configuration and reference code. The simulation accuracy is comparable to the original double precision serial code.