Scalable coupling of Molecular Dynamics (MD) and Direct Numerical Simulation

The objective of this project was the development and performance optimisation of a coupling application. The coupler library is intended for interfacing massively-parallel algorithms for multi-physics simulations. The development of the coupler library adopted the same philosophy of the Message Passing Interface (MPI) library: The coupler was engineered as a set of libraries that are accessible from various applications, in order to interface their operation. However, the applications maintain independent data and scope, and only exchange information via calls to the coupler library. The development, validation, verification and optimisation of the coupling library were performed in the context of interfacing two massively parallel algorithms: a continuum Navier-Stokes solver (T ransF low) and a molecular dynamics algorithm (StreamMD). However, the development of the coupling library has maintained generality in order to facilitate coupling other application softwares in the future.