Project goal and summary of the work done

The goal of this project was to build a software infrastructure to support simultaneous and coupled runs of large scale, parallel codes - in this case, a continuum fluid dynamics code and a discrete molecular dynamics code. The coupler is packaged as a library which is linked to both codes and manages all communication between them.

The coupling infrastructure was implemented by the following software components:

• An internal set of routines for data packing and communication. In order to ensure independence of the coupler from the specific data layout of the DNS and MD solvers, the coupler constructs internal data objects and communication maps at initialisation stage. In this way, coupling of any new DNS or MD solvers requires minimal changes.
• An interface module accessible by the DNS and MD applications. It includes all the necessary routines for synchronisation and data exchanges between the applications.