Science in China Series B: Chemistry

, Volume 52, Issue 3, pp 372–380 | Cite as

Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs

  • FeiGuo Chen
  • Wei Ge
  • JingHai Li


Compute Unified Device Architecture (CUDA) was used to design and implement molecular dynamics (MD) simulations on graphics processing units (GPU). With an NVIDIA Tesla C870, a 20–60 fold speedup over that of one core of the Intel Xeon 5430 CPU was achieved, reaching up to 150 Gflops. MD simulation of cavity flow and particle-bubble interaction in liquid was implemented on multiple GPUs using a message passing interface (MPI). Up to 200 GPUs were tested on a special network topology, which achieves good scalability. The capability of GPU clusters for large-scale molecular dynamics simulation of meso-scale flow behavior was, therefore, uncovered.


multiphase flow molecular dynamics CUDA GPU parallel computing 


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Copyright information

© Science in China Press and Springer-Verlag GmbH 2009

Authors and Affiliations

  • FeiGuo Chen
    • 1
    • 2
  • Wei Ge
    • 1
  • JingHai Li
    • 1
  1. 1.State Key Laboratory of Multi-Phase Complex Systems, Institute of Process EngineeringChinese Academy of SciencesBeijingChina
  2. 2.Graduate University of Chinese Academy of SciencesBeijingChina

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