Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

doi:10.1016/j.cpc.2010.12.029

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arXiv · 0911.5631

Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

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Abstract

Design considerations for molecular dynamics algorithms capable of taking advantage of the computational power of a graphics processing unit (GPU) are described. Accommodating the constraints of scalable streaming-multiprocessor hardware necessitates a reformulation of the underlying algorithm. Performance measurements demonstrate the considerable benefit and cost-effectiveness of such an approach, which produces a factor of 2.5 speed improvement over previous work for the case of the soft-sphere potential.

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D. C. Rapaport. 2011-01-26. Enhanced molecular dynamics performance with a programmable graphics processor. https://doi.org/10.1016/j.cpc.2010.12.029

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