1. GridChem Architecture Overview Rion Dooley

2. Presentation Outline Computational Chemistry Grid (CCG) Current Architectural Overview CCG Future Architectural Overview 12 Month Timeline Summary

3. CCG Overview Goal is to develop “cyberinfrastructure” for computational chemistry community –Middleware –Grid services –End-user applications –Client application, GridChem NMI funded, which means integration not development s

4. CCG Overview Leverage and extend existing technology Middleware Globus 3.x Java CoGKit NMI GIS suite Grid Services GPIR RUS MyProxy GRMS Globus RLS Other Grid Technologies Grid Application Toolkit (GAT) Condor extend existing schemas

5. GridChem Lightweight client relies on CCG infrastructure for grid functionality Current support for Gaussian03, GAMESS, and NWchem User driven features: –molecular editor –GUI for input file generation –output file parsers –Grid file browser –multiple authentication methods**

6. Tech Challenges Architectural Design –“Production v. Principles” –NSF timeline required production in first 6 months –Grid architecture looks like it will take ~18 months to deploy, test, evaluate, and adjust –Rolling out architecture in phases

7. Current Architecture 3-Tier Architecture –Layer 1: Client –Layer 2: Middleware –Layer 3: Resource

8. Figure 1: Current CCG Architecture

9. Current Architecture Client Layer –Each client functionality corresponding to CGI scripts –User files and database are pushed off to middleware Middleware Layer Resource Layer

10. Current Architecture Client Layer Middleware Layer –Middleware server –CGI scripts –Database Resource Layer

11. Current Architecture Client Layer Middleware Layer Resource Layer –HPC systems –Local scripts Job, resource, and user monitoring Queue submission

12. Future Architecture Service-oriented Architecture (SoA) –Client –GridChem Middleware Service (GMS) –Supporting middleware services –Resource layer

13. Figure 2: Evolving CCG Architecture

14. Future Architecture Client –Identical but improved functionality –Each feature corresponds to one or more web service invocations

15. Future Architecture GridChem Middleware Service (GMS) –Replaces the various CGI scripts with one or more interfaces –Aggregates information management, accounting, resource brokering, and data management

16. Future Architecture GridChem Middleware Service (cont.) –Job GMS_Job_Submit GMS_Job_Status GMS_Job_Kill GMS_Job_Get GMS_Job_EstimateCost GMS_Job_Delete –User GMS_User_Validate GMS_User_EstimateCurrency GMS_Authenticate

17. Future Architecture GridChem Middleware Service (cont.) –Resource GMS_Resource_Validate GMS_Resource_UpdateStatus GMS_Resource_Update GMS_Resource_GetStatus GMS_Resource_GetHistory GMS_Resource_GetAll GMS_Resource_Get –File GMS_File_Update GMS_File_GetJobFiles GMS_File_GetAll GMS_File_Get GMS_File_Copy

18. Future Architecture Supporting Middleware Services –Information (GPIR) –Logical File (Globus RLS) –Monitoring (JAMMS, Nagios, Condor, …) –Resource Brokering (Condor, GRMS, …)

19. Future Architecture Resource Layer –Most of the basic mechanisms are already in place. –May move from existing scripts to support in middleware via RSL, JSML, etc. –May replace local information and monitoring scripts with providers for services to be leveraged in the future.

20. Timeline 3 month –Deploy GMS with information and user interfaces available –New client release supporting the new architecture 6 month –Deploy remaining job and resource interfaces –Finish accounting integration throughout the GMS –New client release supporting the new architecture 12 month –Update GMS with metascheduling capabilities based on advanced job prediction capabilities. –Include support of other applications such as MolPro, Wien2k, etc –New client release supporting new capabilities

21. Summary We are in production not maintenance; Infrastructure development is ongoing. Rolling out grid architecture components (accounting, monitoring, submission, file management, etc.) over next 6 months Next GridChem release today :-)

22. Links GridChem website: http://www.gridchem.org http://www.gridchem.org GAT: http://www.gridlab.org/WorkPackages/wp-1/ http://www.gridlab.org/WorkPackages/wp-1/ GPIR: http://www.gridport.net/ http://www.gridport.net/ CogKit: www.cogkit.org www.cogkit.org Triana: http://www.trianacode.org/ http://www.trianacode.org/ GRMS : http://www.gridlab.org/WorkPackages/wp-9/ http://www.gridlab.org/WorkPackages/wp-9/ Condor : http://www.cs.wisc.edu/condor/http://www.cs.wisc.edu/condor/