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

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Abstract

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.

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Authors and Affiliations

  1. State Key Laboratory of Multi-Phase Complex Systems, Institute of Process Engineering, Chinese Academy of Sciences, Beijing, 100190, China

    FeiGuo Chen, Wei Ge & JingHai Li

  2. Graduate University of Chinese Academy of Sciences, Beijing, 100039, China

    FeiGuo Chen

Authors
  1. FeiGuo Chen
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  2. Wei Ge
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  3. JingHai Li
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Additional information

Supported by the National Natural Science Foundation of China (Grant Nos. 20336040, 20221603 and 20490201), and the Chinese Academy of Sciences (Grant No. Kgcxz-yw-124)

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Chen, F., Ge, W. & Li, J. Molecular dynamics simulation of complex multiphase flow on a computer cluster with GPUs. Sci. China Ser. B-Chem. 52, 372–380 (2009). https://doi.org/10.1007/s11426-009-0069-0

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  • DOI: https://doi.org/10.1007/s11426-009-0069-0

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