Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport
Department of Physics, Bar-Ilan University, Ramat-Gan 52900, Israel
arXiv:0911.5631 [physics.comp-ph] (3 Jun 2010)


   title={Enhanced molecular dynamics performance with a programmable graphics processor},

   author={Rapaport, DC},

   journal={Arxiv preprint arXiv:0911.5631},



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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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