The coupler (CPL) consists of a series of function calls which are loosely based on the MPI framework in terms of both functionality and scope. Their aim is to facilitate the exchange of data between two parallel solvers -- Molecular Dynamics (MD) and continuum Computational Fluid Dynamics (CFD). For details of the methods, the reader is referred to e.g. the review paper by K. M. Mohamed, A. A. Mohamad (2010) A review of the development of hybrid atomistic-continuum methods for dense fluids, Microfluidics and Nanofluidics March 2010, Volume 8, Issue 3, pp 283-302.
The routines have been developed in Fortran 2008 with sufficient generality that they could be used as a language independent API through External functional interfaces. These routines are compiled into a library module which can be linked to both the Molecular Dynamics (MD) and Computational Fluid Dynamics (CFD) codes. Both codes should be run using the MPI multiple program multiple data paradigm (MPMD).
This project was part funded under the HECToR Distributed Computational Science and Engineering (CSE) Service operated by NAG Ltd. HECToR - A Research Councils UK High End Computing Service - is the UK's national supercomputing service, managed by EPSRC on behalf of the participating Research Councils. Its mission is to support capability science and engineering in UK academia. The HECToR supercomputers are managed by UoE HPCx Ltd and the CSE Support Service is provided by NAG Ltd. http://www.hector.ac.uk
Coding work by: Mr. Edward Smith, Mr. David Trevelyan and Dr. Lucian Anton
Supervision and help from: Dr. Tamer Zaki, Dr. Daniele Dini and Prof. David Heyes
Mr. Edward Smith, Mr. David Trevelyan are funded by Imperial College London through an EPSRC Doctoral Training Accounts scholarship.
You can have as many paragraphs as you like here and can use headlines, links, images, etc. Basically, you can use anything in Markdown and Markdown-Extra. Furthermore, you can insert LaTeX into your documentation. So, for example, you can provide inline math using like ( y = x^2 ) or math on its own line like [ x = \sqrt{y} ] or $$ e = mc^2. $$ You can even use LaTeX environments! So you can get numbered equations like this: \begin{equation} PV = nRT \end{equation} So let your imagination run wild. As you can tell, I'm more or less just filling in space now. This will be the last sentence.