The coupler's main purpose is to reduce computational requirements while still capturing essential molecular effects. For many cases of research interest, this will reduce the HECToR AU requirement by many orders of magnitude. In other cases of engineering interest, the use of coupling enables simulations which are impossible using either MD or DNS code alone. This has the potential to open the field of microscale simulation to a wide range of researchers and engineers.
As an example of the benefit of a coupled run, consider an entirely atomistic simulation of a micron sized channel. The number of atoms required to simulate even a channel would be of order . Assuming around 200,000 molecules per core, this would require one million cores to simulate the entire channel. As most important molecular effects occur within a small ( ) region adjacent to the wall, Coupling could be used to reduce the MD region to molecules. This is a problem which could be easily run on 4,096 cores.
This example demonstrates the potential of a coupling scheme in general and the benefit to HECToR users in particular.
Lucian Anton 2012-05-31