GPU-based molecular dynamics of turbulent liquid flows with OpenMM. (English) Zbl 1533.65009
Wyrzykowski, Roman (ed.) et al., Parallel processing and applied mathematics. 14th international conference, PPAM 2022, Gdansk, Poland, September 11–14, 2022. Revised selected papers. Part I. Cham: Springer. Lect. Notes Comput. Sci. 13826, 346-358 (2023).
Summary: In this paper we describe the computational framework for GPU-based molecular dynamics of turbulent flows. The framework is based on the open-source molecular dynamics library OpenMM. The implementation of a special type of open boundary conditions is presented together with a generic case of a turbulent flow of Lennard-Jones liquid. We compare the computational efficiency of OpenMM with another popular MD library LAMMPS and other legacy MD programs used for studying turbulence.
For the entire collection see [Zbl 1517.68031].
For the entire collection see [Zbl 1517.68031].
MSC:
| 65C05 | Monte Carlo methods |
| 76-04 | Software, source code, etc. for problems pertaining to fluid mechanics |
| 76F99 | Turbulence |
Keywords:
molecular dynamics; liquid flows; GPU computing; OpenMM; LAMMPS; KOKKOS; performance portabilityReferences:
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