To improve the computational efficiency of range-limited forces in molecular dynamics simulations,a range-limited force multi-pipeline computing system for molecular dynamics simulations based on FPGA is designed and implemented.To address the problems of high bandwidth requirements and access memory conflicts caused by the frequent calls of a large amount of particle information by multiple computational modules during the multi-pipeline computation of range-limited forces,the design of a multi-pipeline data prefetching system is proposed,which can reduce the repeated readings of particle data,alleviate access conflicts,and ensure the efficiency of computational modules.This paper uses Xilinx Virtex UltraScale+HBM VCU128 FPGA development board.The experiment results show that the computational efficiency of the multi-pipeline computing system is improved by 3.29 times compared with the single-pipeline computing system for range-limited force,and the effectiveness of the multi-pipeline data prefetching system is verified.
Key words
FPGA /
parallel computing /
range-limited force multi-pipeline computing system /
multi-pipeline data prefetching system
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