Enhanced molecular dynamics performance with a programmable graphics processor

D. C. Rapaport

Research output: Contribution to journalArticlepeer-review

35 Scopus citations


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.

Original languageEnglish
Pages (from-to)926-934
Number of pages9
JournalComputer Physics Communications
Issue number4
StatePublished - Apr 2011


  • CUDA
  • Computer architecture
  • GPU
  • Graphics processor
  • Molecular dynamics simulation
  • Optimized algorithm
  • Performance evaluation


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