In the computational chemistry arena, the SUR machine would not only give the AHPCC a state-of-the-art high-end compute engine for quantum chemistry (QC) and molecular dynamics (MD) codes for research, but with the presence of the SGE graphics pipeline also would allow AHPCC chemistry researchers to pursue opportunities for integrating standard QC and MD codes into a standard graphical environment. The planned environment would allow the graphical construction of input decks, the launching and steering of the subsequent calculations, and the visualization of the output.
The framework for this environment would be the Computational Mechanics Tookit (CoMeT) being developed at the AHPCC. The CoMeT framework is a highly flexible and extensible framework for integrating computational mechanics/engineering design and physics packages in a fashion that facilitates iterating the design loop. The framework contains the necessary abstractions for tackling a wide range of problems including many chemistry and physics problems as has been demonstrated by its application to projects in structural engineering, control systems, and electrical circuit design. We propose to use the CoMeT framework to create a graphical interface for the widely-available and pulbic domain GAMESS electronic structure program and the DL_POLY molecular dynamics program.
For large MD simulations, we would also investigate the use of Data Explorer for rendering.