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

该项目定义了一个工作流管理系统，该系统允许与新兴网格标准（例如Globus Toolkit）完全集成的门户结构，但可以动态地重新配置。通过定义一个XML模式来描述资源和应用程序代码及接口，该项目将启用一个可插拔的事件驱动模型，其中可以组合支持网格的服务，以形成更精细的信息处理、模拟和可视化分析管道。工作流程管理系统将与计算化学家密切合作开发，不仅提供概念验证，而且确保完整的系统立即对已建立的科学界有用。该提案是由化学家和网格/门户技术专家共同设计的，以形成一个可用的系统。技术/科学的结合至关重要，因为它确保了基于电网的项目的成功，因为它极大地提高了最终用户的效用。该提案还与化学家和门户专家密切合作，以确保真正可用的系统。由此产生的体系结构将使用户免受高性能计算资源的复杂性的影响，并允许他们专注于他们的科学问题。目标是使科学程序员能够以一种简单、有效和统一的方式将他们的软件集成到工作流系统中。

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.