1. Open Grid Computing Environments: Advanced Gateway Support Activities RT Project Review October 7 th, 2010

2. SoftwareDescription OGCE Gadget Container Google Gadget/Open Social compatible software for building Web-based user interfaces. XBayaA visual user interface for composing, launching and monitoring workflows GFACAn application factory service for wrapping command-line tools as Web services XRegistryA service and workflow registry Registry Gadget, Experiment Builder User interface for registering services and creating online experiments with registered workflows

3. Software Strategy We develop and package downloadable software Focus on gadget container and tools for running science applications on grids and clouds. Provide a tool set that can be used in whole or in part. – If you just want GFac, then you can use it without buying an entire framework. Outsource security, information services, data and metadata, etc to other providers. – MyProxy, TG IIS, Globus, Condor, XMC Cat, iRods, etc.

4. NSF SDCI Award: 2010-2013 Indiana: Marlon Pierce (PI), Suresh Marru (Co- PI), Raminder Singh, Rob Quick, Gregor von Laszewski, Gerald Guo Purdue: Carol Song (Co-PI), David Braun, Lan Zhao NCSA/UIUC: Sudhakar Pamidighantam (Co-PI), Shaowen Wang, Yan Liu UTHSCSA: Emre Brookes (Co-PI), Borries Demeler

5. Project Highlights Full Circle Development – Directly fund both software developers and gateway consumers. Directly supported (non-IU) gateways: – UltraScan (UTHSCSA), GridChem (NCSA), SimpleGrid/GISolve (UIUC), Purdue CCSM and Environmental Data Gateways – Among the most used TG gateways. Sustainability strategy: Apache Incubator for workflow suite of tools – XBaya, GFac, and supporting services.

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

7. UltraScan Middleware Immediate Goals: Use GFAC as a replacement job submission service. – GRAM 2, 4, 5 independence – Significant effort into GRAM5 testing on Ranger. Longer term goals – Integrate with TG information services to provide better job scheduling. OGCE Resource Prediction Service – Support UNICORE job management. Current Architecture

8. Gram5 Testing Steps Developed Testing harness to run different UltraScan cases. Started with small number of jobs and increased the concurrency later Watched job behavior of the job on resource and monitored the gram log – There were lot of issue which we found from the logs and working with Globus team to fix them Recorded all the job run data to create a google gadget to create graph for different runs on different resources.

9. Patterns: TG Resources and Patterns VersionResourceEndpoint GT 5.0.2QueenBeequeenbee.loni-lsu.teragrid.org:2120/jobmanager-pbs GT 5.0.2Rangerlogin5.ranger.tacc.teragrid.org:2120/jobmanager-sge GT 5.0.2Lonestar gatekeeper.lonestar.tacc.teragrid.org:2120/jobmanager- lsf Concurrent jobsBatch SizeTotal jobsJob Status Pass : Fail 110 10:0 3103030:0 5105050:0 10 10020:0 201020040:0 5010500100:0 100101000200:0 20051000Not tested (Need allocation) 50021000 Not tested (Need allocation)

10. There were problems with Sun Grid Engine job manager (sge.pm) not loading system environment and user environment settings. You can't load modules using Gram parameters. – On Ranger all the libraries are modules and user may want to load some special module version for his job. – Example is if you have different version of your code using different modules. On Ranger user default shell is C shell and Gram runs using bash shell. This is not a problem but users need to be informed where to add user environment. You can look at detailed results on following http://teragridforum.org/mediawiki/index.php?title=GRAM_5_Testing Learning from this exercise on Ranger

11. GridChem Science Gateway A chemistry/material Science Gateway for running computational chemistry codes, workflows, and parameter sweeps. Integrates molecular science applications and tools for community use. 400+ users heavily using TeraGrid. One of the consistent top5 TeraGrid Gateway users. Supports all popular Chemistry applications including Gaussian, GAMESS, NWChem, QMCPack, Amber and MolPro, CHARMM ParamChem is a follow-on project to develop workflows for chemical parameter studies and provide the infrastructure to execute them.

12. Cyberenvironments for Parameterization Computational Reference Data Generation

13. GridChem, ParamChem Integration Immediate Goals: integrate XBaya workflow composer with GridChem user interface and middleware. – Target SC10 Longer term goals: provide part of GridChem next generation middleware; support large scale ParamChem workflows.

14. SimpleGrid (UIUC) SimpleGrid is a Gateway teaching tool that is also the core of GISolve

15. SimpleGrid Gadgets Yan and Gerald’s work from our Oct 6th hacking session.

16. SimpleGrid, GISolve Short term goal: develop SimpleGrid Gadgets deployable into gadget container. – Must meet security requirements – Support PHP development – Support interactivity requirements Integrate YUI JavaScript libraries with Gadget JavaScript. Longer term goals: investigate workflow, job management tools. Apply to GISolve

17. Purdue CCSM and Data Portals Short terms goals: Develop CCSM and data management gadgets and necessary backing middleware. – Support GWT development – Interactivity and security requirements. – Significant requirements overlap with SimpleGrid Longer term goals: Build gateways out of gadgets hosted by multiple containers; examine workflow and other tools.

18. Conclusion We focus initially on one component per gateway. – SimpleGrid, CCSM, Data Portal: gadgets Other gadget based gateways at UC – GridChem: Xbaya – UltraScan: GFac Goal is to establish an Apache-style meritocracy for contributed code. Making distributed teams work: hacking retreats, SourceForge, Jira, Google apps

19. Acknowledgments The following student interns have contributed to the project over the last year – Ye Fan – Patanachai Tangchaisin – Suresh Kumar Deivasigamani – Roland Mai – Sashikiran Challa

20. Backup Slides

21. 21 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 GFac, Xbaya, …

22. Putting It All Together

23. Software Strategy Focus on gadget container and tools for running science applications on grids and clouds. Provide a tool set that can be used in whole or in part. – If you just want GFac, then you can use it without buying an entire framework. Outsource security, information services, data and metadata, etc to other providers. – MyProxy, TG IIS, Globus, Condor, XMC Cat, iRods, etc.

24. Advanced Support Scenarios GridChem/ParamChem workflow support UltraScan Job Submission (GFAC) EST Pipeline – Bioinformatics pipeline for managing mass job submission.

25. More Information This is downloadable, packaged software. – Apache Maven build system provides everything you need to to build the gadget container, gadgets, workflow composer, and backing services. – Get code by anonymous SVN checkout. Email: mpierce@cs.indiana.edu, smarru@cs.indiana.edu, ogce- discuss@googlegroups.commpierce@cs.indiana.edu smarru@cs.indiana.eduogce- discuss@googlegroups.com OGCE Web Site: www.collab-ogce.orgwww.collab-ogce.org Blog/News Feed: http://collab- ogce.blogspot.com/http://collab- ogce.blogspot.com/

26. Acknowledgements and People Funding by TeraGrid GIG, RP and by OCI SDCI IU: Marlon Pierce, Suresh Marru, Raminder Singh, Archit Kulshrestha, Zhenhua Guo TACC: Maytal Dahan, Rion Dooley SDSC: Nancy Wilkins-Diehr, Jeff Sale SDSU: Mary Thomas

27. GridChem Advanced Support IU Personal – Suresh Marru, Marlon Pierce, Raminder Singh, Ye Fan Gateways Area Director – Nancy Wilkins-Diehr GridChem Team – Sudhakar Pamidigantam, Rion Dooley, Vikram Gazula & Rest of GridChem team.

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

29. Cyberenvironments for Parameterization Computational Reference Data Generation

30. Molecular Force Field Cyberenvironments Parameter Initialization and optimization Workflow Parameter definitions Model/Reference Data Definition Merit Function Specification Consistency Checker Optimization Methods Choice Optmization Job Launcher Update Parameter Database with new set Workflow Manager Optimization Incomplete? Paramater testing Model Successful Testing Optimization Monitor Optimization Job Completed? Paramater Sensitivity Analysis Notification of End of Workflow Expert Interface

31. 31 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 ???

32. Compute Resources Resource Middleware Cloud Interfaces Grid Middleware SSH & Resource Managers Computational Clouds Computational Grids Gateway Software User Interfaces Web/Gadg et 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/Gadge t Interfaces Gateway Abstraction Interfaces Cyberinfrastructure Layers Color Coding Dependent resource provider components Complimentary Gateway Components OGCE Gateway Components

33. LEAD/OGCE Layered Workflow Architecture Workflow Execution & Control Engines Apache ODE Workflow Specification Workflow Interfaces (Design & Definition) PythonBPEL 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

34. GFac Current & Future Features Input Handlers Scheduling Interface Auditing Monitoring Interface Data Management Abstraction Job Management Abstraction Job Management Abstraction Fault Tolerance Output Handlers Registry Interface Checkpoint Support Apache Axis2 Globus Campus Resources Unicore Condor Amazon Eucalyptus Color Coding Planned/Requested Features Existing Features

35. Gateway Computing Environments (GCE10)