Efficient mesoscale hydrodynamics: Multiparticle collision dynamics with massively parallel GPU acceleration

Michael P. Howard, Athanassios Z. Panagiotopoulos, Arash Nikoubashman

Research output: Contribution to journalArticlepeer-review

24 Scopus citations

Abstract

We present an efficient open-source implementation of the multiparticle collision dynamics (MPCD) algorithm that scales to run on hundreds of graphics processing units (GPUs). We especially focus on optimizations for modern GPU architectures and communication patterns between multiple GPUs. We show that a mixed-precision computing model can improve performance compared to a fully double-precision model while still providing good numerical accuracy. We report weak and strong scaling benchmarks of a reference MPCD solvent and a benchmark of a polymer solution with research-relevant interactions and system size. Our MPCD software enables simulations of mesoscale hydrodynamics at length and time scales that would be otherwise challenging or impossible to access.

Original languageEnglish (US)
Pages (from-to)10-20
Number of pages11
JournalComputer Physics Communications
Volume230
DOIs
StatePublished - Sep 2018

All Science Journal Classification (ASJC) codes

  • Hardware and Architecture
  • Physics and Astronomy(all)

Keywords

  • GPU
  • Hybrid simulations
  • MPI
  • Mesoscale hydrodynamics
  • Molecular dynamics
  • Multiparticle collision dynamics

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