1. Short overview
Wien2K is a package for electronic structure calculation of crystals. After porting Wien2K to the gLite environment we discoverered a severe performance drawback: Scheduling in the real life EGEE infrastructure provides proved to take too long to manage a small workflows efficiently. We have already presented some optimization work through aggregation and will now present other optimization techniques.
Provide a set of generic keywords that define your contribution (e.g. Data Management, Workflows, High Energy Physics)
Workflows, Computational Chemistry, Wien2K, Application Porting
While similar research has been done for simple parameter studies, complex workflows have not yet been studied at this level of detail.
Although the optimization techniques shown here are applied to the Wien2K workflow in particular, they are generic enough to be applied to other complex Grid workflows. The lessons learned from porting the Wien2k application can provide a guidance for other future work: Porting other applications should become much easier, as the same patterns can be applied to other work.
The Wien2K application is currently used by thousands of scientists: Optimizing the Wien2K worfklow for the Grid would enable these scientists to use the Grid for their calculations, resulting in significantly lower simulation time.
4. Conclusions / Future plans
We plan to continue to optimize and improve our Grid version of Wien2K. During the EGEE III project we plan to work towards the user: Providing a user-friendly interface through the use of a web portal, and providing an "easy" downloadable package, without violating the original Wien2k license. We are also continuesly working on new ideas of workflow improvement.
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