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This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of \(\textrm{Re}\approx 1000\) has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results show a spectrum shape characteristic of quasi-two-dimensional turbulence. The analysis confirms the feasibility of using molecular dynamics to investigate turbulence at scales close to the Kolmogorov scale. The results of using GPU-aware MPI technology for these calculations on the Desmos and cHARISma supercomputers are discussed.

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Scaling Up Molecular Hydrodynamics of Non-Laminar Flows with GPU-Aware MPI

  • 会议论文

  • 发表日期：

    2026年

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  • Georgy Khnkoian,
  • Vladislav Galigerov,
  • Yuri Grishichkin,
  • Roman Chulkevich,
  • Pavel Kostenetskiy,
  • Vladimir Stegailov

摘要

This work presents atomic-scale modeling of the perturbed flow of a Lennard-Jones fluid in a quasi-two-dimensional system containing one billion atoms. A statistically stationary flow regime corresponding to a Reynolds number of \(\textrm{Re}\approx 1000\) has been achieved, the flow structure has been analyzed, and the energy spectrum of velocities has been calculated. The results show a spectrum shape characteristic of quasi-two-dimensional turbulence. The analysis confirms the feasibility of using molecular dynamics to investigate turbulence at scales close to the Kolmogorov scale. The results of using GPU-aware MPI technology for these calculations on the Desmos and cHARISma supercomputers are discussed.