Molecular Dynamics (MD) is of central importance to computational chemistry and its myriad applications. Here we show that, at even a preliminary stage of development, MD can be implemented efficiently on a COTS FPGA board, and that a 57x speed-up over a PC implementation can be obtained. We sketch our FPGA implementation and describe how performance tuning and precision management (currently in progress) could double this factor.
Citation:
Yongfeng Gu, Tom Van Court, Douglas DiSabello, Martin C. Herbordt, "Preliminary Report: FPGA Acceleration of Molecular Dynamics Computations," fccm, pp.269-270, 13th Annual IEEE Symposium on Field-Programmable Custom Computing Machines (FCCM'05), 2005