A comparison between parallelization approaches in molecular dynamics simulations on GPUs

Lorenzo Rovigatti, Petr Šulc, István Z. Reguly, Flavio Romano

Research output: Contribution to journalArticlepeer-review

76 Scopus citations


We test the relative performances of two different approaches to the computation of forces for molecular dynamics simulations on graphics processing units. A "vertex-based" approach, where a computing thread is started per particle, is compared to an "edge-based" approach, where a thread is started per each potentially non-zero interaction. We find that the former is more efficient for systems with many simple interactions per particle while the latter is more efficient if the system has more complicated interactions or fewer of them. By comparing computation times on more and less recent graphics processing unit technology, we predict that, if the current trend of increasing the number of processing cores - as opposed to their computing power - remains, the "edge-based" approach will gradually become the most efficient choice in an increasing number of cases.

Original languageEnglish (US)
Pages (from-to)1-8
Number of pages8
JournalJournal of Computational Chemistry
Issue number1
StatePublished - Oct 30 2015
Externally publishedYes


  • Graphics processing unit
  • Molecular dynamics
  • Parallelization
  • Soft matter

ASJC Scopus subject areas

  • Chemistry(all)
  • Computational Mathematics


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