GPU-based molecular dynamics of fluid 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 continuum Navier-Stokes type equations. Molecular dynamics has been not a feasible tool to approach fluid dynamics until very recently due to its disproportional computational complexity for relevant system sizes. In this paper, we propose a new type of boundary conditions for molecular dynamics simulations of stationary fluid flows and present its possible GPU-based implementations in OpenMM and LAMMPS. We examine the performance and scalability of the proposed implementations. The benchmarking results show promising performance that makes it possible to reach turbulence in atomistic models of stationary fluid flows using modern supercomputers.