The coupling software was written and tested for correctness and scalability, as demonstrated in section 2.2.
Building on the success of the initial project, a subsequent dCSE project (in progress at time of writing) is continuing this work. The aim is to further develop the coupler so it will be useful to both coupling researchers and, in time, the wider fluids and nano-scale simulation community. The coupler will be expanded to pass a range of different variables (e.g. vectors and tensors) necessary for use in different coupling schemes. In addition, load balancing between the DNS and MD solvers and scalability in realistic problems will be considered. The development includes enhanced modularity of the various routines based largely on the widely successful MPI standard. The aim is to provide a minimal and robust set of coupler interface calls which manipulate a protected set of variables accessible only through the coupler interface. This prevents side effects and make the coupler easily portable to other DNS/MD codes in various languages (e.g. LAMMPS in C++). In addition, an exhaustive parameter study will fully test the code and provide detailed error catching which, together with extensive documentation, should make the code attractive to HECToR users.
Lucian Anton 2012-05-31