GPU-based Molecular Dynamics of Liquid Flows: Reaching for Turbulence
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.