OGCE presentation for UITS Research Technologies.

1. Open Grid Computing Environments: Advanced Gateway Support Activities Marlon Pierce, Suresh Marru, Raminder Singh, Gerald Guo, Archit Kulshrestha and collaborators.

2. Software Description OGCE Gadget Container Google Gadget/Open Social compatible software for building Web-based user interfaces. Xbaya A visual user interface for composing, launching and monitoring workflows GFAC An application factory service for wrapping command-line tools as Web services XRegistry; Registry Gadget A service and workflow registry and its user interface Experiment Builder User interface for creating online experiments with registered workflows

6. UltraScan High Level Overview UTHSCSA Jacinto Terascale storage Web Server US LIMS MySQL DB User High Performance Computing Clusters TeraGrid TIGRE/Globus Network GridControl

12. Cyberenvironments for Parameterization Computational Reference Data Generation

14. SimpleGrid (UIUC)

15. SimpleGrid Gadgets Yan and Gerald’s work from our hacking session.

19. Backup Slides

20. OVP/ RST/ MIG OGCE Re-engineer, Generalize, Build, Test and Release LEAD OGCE Gateway Tool Adaption & Reuse GridChem TeraGrid User Portal OGCE Team GridChem Ultrascan BioVLab ODI Bio Drug Screen EST Pipeline Future Grid GFac , XBaya , XRegistry, FTR Eventing System LEAD Resource Discovery Service GPIR, File Browser Gadget Container , GTLab, Javascript Cog, XRegistry Interface, Experiment Builder, Axis2 Gfac , Axis2 Eventing System, Resource Prediction Service, Swarm Experiment Builder, XRegistry Interface Xbaya, GC Middleware GFac , Eventing System XBaya, GFac Workflow Suite, Gadget Container Swarm-> GFac Swarm-> GFac GFac, Xbaya , …

21. Putting It All Together

27. Empirical ForceFields Parameterization Need Process Vanommeslaeghe et al. J. Comp.Chem 2010, 31 , 671-690 Lack of Accurate Force Fields Produce Erroneous Property Estimation

28. Cyberenvironments for Parameterization Computational Reference Data Generation

30. OVP/ RST/ MIG OGCE Re-engineer, Generalize, Build, Test and Release LEAD OGCE Gateway Tool Adaption & Reuse GridChem TeraGrid User Portal OGCE Team GridChem Ultrascan BioVLab ODI Bio Drug Screen EST Pipeline Future Grid GFac, XBaya, XRegistry, FTR Eventing System LEAD Resource Discovery Service GPIR, File Browser Gadget Container, GTLab, Javascript Cog, XRegistry Interface, Experiment Builder, Axis2 Gfac, Axis2 Eventing System, Resource Prediction Service Experiment Builder, XRegistry Interface XBaya Gfac, Eventing System XBaya, GFac Workflow Suite Workflow Suite Workflow Suite ???

31. Cyberinfrastructure Layers Color Coding Dependent resource provider components Complimentary Gateway Components OGCE Gateway Components Compute Resources Resource Middleware Cloud Interfaces Grid Middleware SSH & Resource Managers Computational Clouds Computational Grids Gateway Software User Interfaces Web/Gadget Container Web Enabled Desktop Applications User Management Auditing & Reporting Fault Tolerance Application Abstractions Workflow System Information Services Monitoring Registry Security Provenance & Metadata Management Local Resources Web/Gadget Interfaces Gateway Abstraction Interfaces

32. LEAD/OGCE Layered Workflow Architecture Workflow Execution & Control Engines Apache ODE Workflow Specification Workflow Interfaces (Design & Definition) Python BPEL 2.0 BPEL 1.0 Java Code Pegasus DAG Scufl XBaya GUI (Composition, Deploying, Steering & Monitoring) Gadget Interface for Input Binding Condor DAGMan Taverna Dynamic Enactor Jython Interpreter GBPEL Flex/Web Composition

33. GFac Current & Future Features Color Coding Planned/Requested Features Existing Features Input Handlers Scheduling Interface Auditing Monitoring Interface Data Management Abstraction Job Management Abstraction Fault Tolerance Output Handlers Registry Interface Checkpoint Support Globus Campus Resources Unicore Condor Amazon Eucalyptus

34. Gateway Computing Environments (GCE10)