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Shoaib Burq, Steve M elnikoff , Rajkumar Buyya

GRIDS. Visual Grid Application Development Environments: Parametric and Parallel Models for Creating Distributed Applications. Gri d computing & D istributed S ystems (GRIDS) Lab. The University of Melbourne Melbourne, Australia www.gridbus.org/.

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Shoaib Burq, Steve M elnikoff , Rajkumar Buyya

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  1. GRIDS Visual Grid Application Development Environments: Parametric and Parallel Models for Creating Distributed Applications Grid computing & Distributed Systems (GRIDS) Lab. The University of MelbourneMelbourne, Australiawww.gridbus.org/ Shoaib Burq, Steve Melnikoff, Rajkumar Buyya

  2. Agenda • Motivation • Architecture and Java Based Implementation • Case Study: Molecular Docking • Demo • Conclusions and Future Work

  3. Visual Parametric Tool (VPT) • Rapid parameterisation for application scientists • Creation & maintenance of parameter sweep applications/projects • Creation of Nimrod-G run-files • Platform independent (Java) • Open source

  4. Parametric Sweep Applications • Distribution Model • Parameters form basis for parallelism • Parameter Studies • Data and Information Model • Declarative language • Parameterisation of input files/scripts

  5. Architecture of VPT Data File Data File 2. File independent Parameterization Data File 1. File specific Parameterization Import Data files GRIDS Parameter object GRIDS Parameter object GRIDS Parameter object Project object GRIDS Parameter object GRIDS Parameter object GRIDS Parameter object Visual Parameterization Tool (Generate Plan File) Plan File parameter X integer default 1 parameter Y integer range 1 to 10 …. Run File variable X constant 1 variable Y index 0 list 1…. Jobs … Distributed Data Scheduler (Generate Run File)

  6. Case Study and Demo • Parameterize a molecular docking input file • Generate Nimrod-readable runfile • > java -cp VPTClasses.jarGridBus2.GBProject

  7. Molecules Protein Drug Design: Data Intensive Computing on Grid • It involves screening millions of chemical compounds (molecules) in the Chemical DataBase (CDB) to identify those having potential to serve as drug candidates. Chemical Databases (legacy, in .MOL2 format) [Collaboration with WEHI for Medical Science, Melbourne]

  8. Molecular Docking Application

  9. Docking Task Definion

  10. Conclusion and Future Developments • It works! • To support creation of abstract parameters (e.g., logical files for HEP community) • Support other distributed application construction model • Integration with some popular cluster and Grid job management systems

  11. That’s all folks… • Any Question?

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