1. NBCR Science Gateway: Transparent Access to Remote Resources Through Rich Desktop Clients NBCR Science Gateway: Transparent Access to Remote Resources Through Rich Desktop Clients Luca Clementi clem@sdsc.edu

2. Outline NBCR/PRAGMA NBCR SOA infrastructure –Opal Overview –Opal Toolkit GUI –Opal Integration into Existing Tools –Access to Multiple Resources (TG, PRAGMA)

3. National Biomedical Computational Resource Funded by NIH (NCRR) Its mission is to conduct, catalyze, and enable biomedical research by harnessing, developing, and deploying forefront computational, information and grid technologies –Develop and deploy advanced computational, data and visualization tools. –Integrate them in an advanced grid framework. –Deliver and support this grid/Cyber- infrastructure –Training (Summer Institute)

4. Funded by NIH (NCRR) Its mission is to conduct, catalyze, and enable biomedical research by harnessing, developing, and deploying forefront computational, information and grid technologies –Develop and deploy advanced computational, data and visualization tools. –Integrate them in an advanced grid framework. –Deliver and support this grid/Cyber- infrastructure –Training (Summer Institute) National Biomedical Computational Resource

5. In the Pacific Rim and Globally 29 institutions Strengthen Existing and Establish New Sustainable Collaborations Work with Science Teams to Advance Grid Technologies and Improve the Underlying Infrastructure Pacific Rim Application and Grid Middleware Assembly (PRAGMA) http://www. pragma -grid.net A Practical Collaborative Framework Collaborations Integration of existing applications Deployment of a Grid infrastructure

6. Motivation Integration of different tools (client side application, workflow tools, web portals, etc.) –Several user interfaces Seamless access to computational resources –Easy from the scientific user perspective

7. Condor poolSGE Cluster PBS Cluster Globus Application Services Security Services (GAMA) State Mgmt Web serverPMV/VisionKepler Big Picture

8. Opal Toolkit Opal allows application developers to publish command-line applications using Web services –Minimal deployment effort: no coding, only a simple configuration file –plain web service, SOAP –Common interface: every application uses the same WSDL (same stubs on the client side) –Simple APIs (Launch job, Query job status, Get job outputs, Get output as Base64, Destroy job, etc.)

9. Opal Toolkit –Every application exposed with its own URL http://ws.nbcr.net/opal/services/Pdb2pqrService –It takes care of data staging –It supports submission via: Fork Globus GRAM DRMAA CSF4 (experimental) –Run all the applications under a single user account –Used in NBCR, CAMERA, GLEON, among other

10. Opal Toolkit / Client Side Several clients APIs available: Java, Python, PERL. Command line generic client: # java edu.sdsc.nbcr.opal.GenericServiceClient -l http://localhost:8080/axis/services/PDB2PQRServicePorthttp://localhost:8080/axis/services/PDB2PQRServicePort -r launchJob -a "-ipdb sample.pdb -h -opdb output.pdb“ -f etc/sample.pdb Too complex for beginner users Graphical User Interfaces

11. getAppMetadata launchJob getOutput … PDB2PQR getAppMetadata launchJob getOutput … MEME … Opal server User Vision Kepler User clients Browser

12. Opal GUI Main characteristics: –Working out of the box (no configuration) –Multiplatform -> Web interface –Shipped with Opal Key features: –Access Statistics –List of services –Simple submission form –Advanced submission form

13. Access Statistics Go to http://ws.nbcr.nethttp://ws.nbcr.net NBCR production server

14. List of Services

15. User has to input command line! Too error prone. Submission form should be customized on command line arguments Simple Submission Form

16. Advanced Submission Form When deploying a scientific application there is an optional part to describe input and output of the application It is a command line syntax description language

17. Group 1 Group 2 Group 3 Group 4 Exclusive group Input file String Exclusive enumeration Flag PDB2PQR Advanced Submission Form

18. Vision Opal Node

19. Kepler Opal Web Services Actor

20. Autodock Tools

21. PBD2PQR Web Site

22. Access to Multiple Resources

23. CSF4 Community Scheduler Framework : –Open Source project and can be accessed at http://sourceforge.net/projects/gcsf http://sourceforge.net/projects/gcsf –Developed by Lab. of Distributed Computing and System Architecture, Jilin University, China –It is a metascheduler framework hosted as an Execution Component in GT4 container –It uses WSRF compliant services –It can submit jobs to Globus

24. GT2 (gatekeeper) GT4 (WS-GRAM) CSF4 Typical Deployment

25. CSF4 New Feature Users want to run applications Application based scheduling: –CSF4 keeps a table of available applications Application nameResources namdtg1:/usr/local/namd namdtg2:/usr/share/bin/namd autodockpragma1:/usr/local/autodock autodockpragma2:/usr/local/autodock

26. CSF4 New Feature Users want to run applications Application based scheduling: –CSF4 keeps a table of available applications Application nameResources namdtg1:/usr/local/namd namdtg2:/usr/share/bin/namd autodockpragma1:/usr/local/autodock autodockpragma2:/usr/local/autodock Avian Flu Grid

27. Opal CSF4 Integration Opal plug-in for submission to CSF4 Deployment architecture:

28. Opal Enable Clients App AApp BApp C Opal Server App AApp BApp C CSF4 ClusterA appA appB Globus GRAM … ClusterB appA appC WS/SOAP WSRF (Pre/WS)-GRAM

29. Future Directions Opal 2.0 will be released soon –Improved architecture (plug-in model) –URL support for input and output files –Embedded database (Hibernate) Support for other metascheduler (Gridway) Opal GUI for Gridsphere (Portlet)

30. Acknowledgments Wilfred Li, Peter Arzberg (NBCR vision) Sriram Krishnan (Opal) Xiaohui Wei (CFS4) Many other NBCR developers... More information, downloads, documentation: –http://nbcr.nethttp://nbcr.net –http://nbcr.net/software/opal/http://nbcr.net/software/opal/