Integrating Computational Science and Grid Workflow Management Systems to Create a General Scientific Web Service Environment

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The project defines a workflow management system that allows for a portal construction that is fully integrated with emerging gird standards (e.g., Globus Toolkit), but can be dynamically reconfigured.. By defining an XML schema to describe both resources and application codes and interfaces, the project will enable a pluggable event-driven model where grid-enabled services can be composed to form more elaborate pipelines of information processing, simulation, and visual analysis. The workflow management system will be developed in close collaboration with computational chemists to not only provide proof-of-concept, but also to insure that the complete system is immediately useful to an established scientific community. The proposal is designed by chemists and grid/portal technology specialists to work together to form a usable system. The technology/science mix is essential as it ensures the success of grid-based projects in that it dramatically improves the utility for the end-user. The proposal also works closely with chemists and portal specialists to ensure a truly usable system. The resulting architecture will shield users from the complexity of the HPC resources, and allows them to focus on their scientific problem. The goal is to enable scientific programmers the ability to integrate their software into the workflow system in a simple, effective and uniform manner.