1. Piotr Bała ICM Warsaw University, Warsaw N. Copernicus University, Toruń bala@icm.edu.pl CHEMOMENTUM Grid Services Based Environment to Enable Innovative Research Cracow Grid Workshop 2006

2. CGW'06 16/10/2006P. Bała (ICM/UMK) UNICORE projects at ICM  EUROGRID (Nov. 2000 – Nov 2003) ICM develops middleware for biomolecular applications, ICM operates European grid for molecular biology  GRIP (2002 – 2003) ICM deployed interoperable biomolecular applications  UNIGRIDS (2004 – 2006) ICM developed high level services data streaming, visualization database access, access to remote instruments  CHEMOMENTUM (2006 – 2008)

3. CGW'06 16/10/2006P. Bała (ICM/UMK) Firewall UNICORE architecture Gateway NJS TSI Single entry point NJS TSI USpace UUDB USpace UUDB SSL/UPL AJO

4. CGW'06 16/10/2006P. Bała (ICM/UMK) UNICORE Client  Single application  Job preparation  Job monitoring

5. CGW'06 16/10/2006P. Bała (ICM/UMK) Sequence comparison K. Benedyczak, S. Dydel

6. CGW'06 16/10/2006P. Bała (ICM/UMK) Unicore plugins  UNICORE Client (5.3, 5.6)  Example tasks: Quantum Chemistry: Gaussian, TBDFT Molecular Dynamics: Amber, Gromos  Plugins: Quantum Chemistry: Gaussian, Gamess, CPMD (FZJ) Molecular Dynamics: AMBER BioInformatics: Smith-Waterman DataBase Access: PDB Search, DBAccess Visualization: SapphireVis, IADemo, IVis, UVisit Broker: Resource Broker (UoM) Other: ListAllJobs, PluginLoaderPlugin Finite element: StarCD, Nastran, Fluent

7. CGW'06 16/10/2006P. Bała (ICM/UMK) IVis architecture K. Benedyczak, A. Nowiński Firewall Gateway NJS TSI Still single entry point IVis server USpace UUDB IVis Extension Client SSL/UPLVisualization

8. CGW'06 16/10/2006P. Bała (ICM/UMK) IVis – build-in visualization K. Benedyczak, A. Nowiński

9. CGW'06 16/10/2006P. Bała (ICM/UMK) Lesson learned – UNICORE 5  Stable, easy to configure, deploy and maintain solution  Very powerfull user interface  Still less popular than GT D-Grid NAREGI DEISA China Grid  Main technology: UPL, AJO Explicit Trust Delegation (EDT) Lack of grid services approach  Limmited interoperability with GT4  UNICORE Gateway – single point of failure

10. CGW'06 16/10/2006P. Bała (ICM/UMK) Lesson learned - plugins Plugin is a very good concept.  development must be easier  configure rather than program Amber, GnericPlugin  plugins too much depend on the UNICORE Client no clean interface,  plugins are difficult to maintain  need for modularity and internal workflows MetaPlugin  applications are changing

11. CGW'06 16/10/2006P. Bała (ICM/UMK) UNICORE 6: The Big Picture… Application Client GridBean User Certificate Mobile Device Web Client Web Browser JSP User Workstation Expert Client Plugins GridBeans Keystore Service Provider Application Portal Service Certificate GridBean Application GS Broker GS Information GS Application GS Database GS WSRF Developer Workstation Grid SDK Deploy GridBean Deploy GS Condor UNICORE Globus G-API

12. CGW'06 16/10/2006P. Bała (ICM/UMK) UNICORE 6 status  OpenSource project unicore.sf.net  Fully GridServices oriented WSRF Atomic services  UNICORE 6 Alpha release avaliable  UNICORE interoperability Unicoregs backend  GT4 interoperability gpe4gtk.sf.net

13. CGW'06 16/10/2006P. Bała (ICM/UMK) GPE Application Client

14. CGW'06 16/10/2006P. Bała (ICM/UMK) Interoperability  The GPE Clients can contact to TSSs available on different hosting environments like: Globus, UnicoreGS, others.  Once implemented GridBean can be used with different Grid middlewares. Rafał Kluszczyński · klusi@mat.uni.torun.pl · UNICORE Summit 2006 · Dresden (31 Aug)klusi@mat.uni.torun.pl

15. CGW'06 16/10/2006P. Bała (ICM/UMK) GridBean Service Rafał Kluszczyński · klusi@mat.uni.torun.pl · UNICORE Summit 2006 · Dresden (31 Aug)klusi@mat.uni.torun.pl

16. CGW'06 16/10/2006P. Bała (ICM/UMK) BLAST GridBean R. Kluszczyński, M. Borcz

17. CGW'06 16/10/2006P. Bała (ICM/UMK) BLAST Results R. Kluszczyński

18. CGW'06 16/10/2006P. Bała (ICM/UMK) NAMD GridBean (ongoing work) R. Kluszczyński

19. CGW'06 16/10/2006P. Bała (ICM/UMK) GPE Expert Client

20. CGW'06 16/10/2006P. Bała (ICM/UMK) GPE AppletClient J. Jurkiewicz

21. CGW'06 16/10/2006P. Bała (ICM/UMK) GPE AppletClient J. Jurkiewicz

22. CGW'06 16/10/2006P. Bała (ICM/UMK) GPE AppletClient J. Jurkiewicz

23. CGW'06 16/10/2006P. Bała (ICM/UMK) Streaming services UGSF Components: –Web Service (WS) –Streaming Server (SS) –Client library Streaming Server (SS) –Stand-alone application –Performs streaming –Client uses dedicated protocol to connect to the SS and obtain real data stream. –WS uses RMI to communicate with SS and setup streams Avaliable at UNICORE SF –Works with Unicore/GS 2.0.3

24. CGW'06 16/10/2006P. Bała (ICM/UMK) Streaming services UGSF Architecture

25. CGW'06 16/10/2006P. Bała (ICM/UMK) Streaming services UGSF Architecture (2)

26. CGW'06 16/10/2006P. Bała (ICM/UMK) Data Services OGSA-DAI Core Relational Database XML Database File Data Service Resource A Data Service Resource B Data Service Resource C WSI Data ServiceWSRF Data Service Client Toolkit WSI Client StubsWSRF Client Stubs Client Application SOAP Client layer Presentation layer Business logic layer Data layer GridBean UNIGRIDS Toolkit WSRF Client Stubs SOAP WSRF Data Service OGSA-DAI4UnicoreGS K. Benedyczak

27. CGW'06 16/10/2006P. Bała (ICM/UMK) WSRF Data services deployed in the Unicore/GS Container –Unicore/GS 2.0.3 WSRF Client Stubs accompanying the Data services used to access services OGSADAI GridBean –Simple queries OGSADAI Client –Can be used with no source code modifications Tested with different data sources: –SQL database (MySQL), –XML database –Plain file OGSA-DAI4UnicoreGS K. Benedyczak

28. CGW'06 16/10/2006P. Bała (ICM/UMK) OGSADAI GridBean

29. CGW'06 16/10/2006P. Bała (ICM/UMK) OGSADAI Data Service Browser

30. CGW'06 16/10/2006P. Bała (ICM/UMK)  CHEMOMENTUM Workbench - Grid services based environment to enable innovative research.  Generic, flexible system for running workflow-centric, complex applications  Efficiently deal with data and knowledge  Focused on the end users  Use cases: drug discovery, toxicity prediction, environmental risk assessment  Based on the UNICORE Grid middleware  Web site: www.chemomentum.org Overview of Project

31. CGW'06 16/10/2006P. Bała (ICM/UMK) Project aims  Provide an integrated Grid solution for workflow-centric, complex applications with a focus on data management and knowledge. Place the end users into the focus, enabling them to use powerful tools in a natural and transparent fashion;  Provide Grid-enabled applications, data services and knowledge management solutions, offering integrated decision support services for risk assessment, toxicity prediction and drug design;  Setup and operate a stable pilot installation, accessible for external users. Proactively gather and evaluate feedback from these users. Simplify administration and management of the Grid;

32. CGW'06 16/10/2006P. Bała (ICM/UMK) Project aims  Spread awareness of the Chemomentum aims, scientific and technical approach, results and success stories in relevant industries and communities. Ensure maximum exploitation of the services and possible products developed in Chemomentum;  Test-drive the developed services in the context of the European regulatory initiative “Registration and Evaluation of Chemicals” (REACH), promoting the REACH initiative aimed at reducing animal testing, by developing in silico, Grid-based tools.