Molecular dynamics (MD) simulation is widely used in computational science, however, its irregular memory-access pattern imposes great difficulty on performance optimization. This paper presents a joint application/architecture study to accelerate MD on an emerging unconventional computing platform-Godson-T many-core architecture. We propose three incremental optimizations: (1) a divide-and-conquer algorithm adaptive to on-chip memory; (2) a novel data-layout to re-organize linked-list cell data structures to improve data locality; (3) an on-chip locality-aware parallel algorithm to enhance data reuse. Experiments on an event-driven, cycle-accurate Godson-T simulator achieve excellent speedup of 62 on 64 cores. © 2011 Springer-Verlag Berlin Heidelberg.
CITATION STYLE
Peng, L., Tan, G., Kalia, R. K., Nakano, A., Vashishta, P., Fan, D., & Sun, N. (2011). Preliminary investigation of accelerating molecular dynamics simulation on godson-T many-core processor. In Lecture Notes in Computer Science (including subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics) (Vol. 6586 LNCS, pp. 349–356). https://doi.org/10.1007/978-3-642-21878-1_43
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