Proceedings,
Developing Lightweight Application Execution Mechanisms in Grids
(2006)
Abstract
CASTEP is an application which uses the density functional theory to calculate atomistic structure and physical properties of materials and molecules. This paper investigates the execution mechanisms for running CASTEP applications using grid resources. First, a lightweight execution environment is developed for CASTEP, so that the CASTEP applications can be run on any grid computing resource with the supported platform even without the CASTEP server being installed. Then, two execution mechanisms are developed and implemented in this paper. One is based on Condor's file transfer mechanism, and the other based on independent data servers. Both mechanisms are complete with the GridSAM job submission and monitoring service. Finally, the performance of these mechanisms is evaluated by deploying them on CamGrid, a university-wide condor-based grid system at the University of Cambridge. The experimental results suggest that the execution mechanism based on data servers is able to deliver higher performance; moreover, if multiple data replicas are provided, even higher performance can be achieved. Although these mechanisms are motivated by running CASTEP applications in grids, they also offer excellent opportunities to be applied to other e-science applications as long as the corresponding lightweight execution environments can be developed.
