Performance of computationally intensive parameter sweep applications on Internet‐based Grids of computers: the mapping of molecular potential energy hypersurfaces
Sebastián C. Reyes, Camelia Muñoz‐Caro, Alfonso Niño, Rosa M. Badia, J. M. Cela · Concurrency and Computation Practice and Experience · 2006
Abstract This work focuses on the use of computational Grids for processing the large set of jobs arising in parameter sweep applications. In particular, we tackle the mapping of molecular potential energy hypersurfaces. For computationally intensive parameter sweep problems, performance models are developed to compare the parallel computation in a multiprocessor system with the computation on an Internet‐based Grid of computers. We find that the relative performance of the Grid approach increases with the number of processors, being independent of the number of jobs. The experimental data, obtained using electronic structure calculations, fit the proposed performance expressions accurately. To automate the mapping of potential energy hypersurfaces, an application based on GRID superscalar is developed. It is tested on the prototypical case of the internal dynamics of acetone. Copyright © 2006 John Wiley & Sons, Ltd.