PARALLEL ALGORITHM FOR MOLECULAR DYNAMICS SIMULATION

摘要

Systems and methods for MD simulation with significantly increased multithreaded parallelism. A substance body is divided into a plurality of cells. With respect to a current center cell, its neighbor particles can be partitioned into groups with groups processed in sequence by a dedicated CTA that comprises a plurality of warps. Within each CTA, each warp is assigned to process in parallel for a center particle in the center cell to calculate interaction forces between the center particle and the group of neighbor particles. Moreover different levels of the memory hierarchy in a system, including local memories, shared memories and global memory, are used to store intermediate and final results respectively.