GPU-based molecular dynamics of fluid flows: Reaching for turbulence

International Journal of High Performance Computing Applications. 2024. Vol. 38. No. 1. P. 34–49.

Pavlov D., Galigerov V., Kolotinskii D., Nikolskiy V., Stegailov V.

Fluid dynamics is a ubiquitous problem that arises in different branches of science and industry. It is usually tackled by numerically solving differential equations on a finite grid. Molecular dynamics was not a feasible tool to approach fluid dynamics until very recently due to its disproportional computational complexity. In this paper we propose a new  type of boundary conditions for molecular dynamics simulations of stationary liquid flows and present its possible GPU based implementation as a part of OpenMM and LAMMPS packages. We also examine the performance and scalability of the proposed implementations. The benchmarking results show promising performance that makes it possible to reach turbulence in a stationary liquid flow on modern supercomuters.

Keywords: турбулентность, молекулярная динамика, GPGPU, гидродинамика, fluids, hydrodynamics, GPU, turbulence, гидродинамика и теория турбулентности, LAMMPS, суперкомпьютерный интерконнект, жидкость, molecular dynamics, OpenMM, high-speed GPU interconnect, KOKKOS, Performance portability, переносимость производительности

Publication based on the results of: Supercomputer molecular modeling in material science (2024)