Multi-million particle molecular dynamics I. Design considerations for vector processing

Recent progress in developing enhanced methods for carrying out molecular dynamics simulation on vector supercomputers is described. The techniques in general use for rapid evaluation of the ineractions between particles require modification in order to allow efficient implementation within the pipelined processing environment intrinsic to practically all supercomputers. These modifications, while effective in terms of processor utilization, consume substantial amounts of storage, and methods of reducing these requirements have had to be developed. The techniques discussed in this paper have been used in feasibility tests involving systems with up to 2.5 million particles.