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Piotr Bała ICM Warsaw University, Warsaw N. Copernicus University, Toruń bala@icm.pl

CHEMOMENTUM Grid Services Based Environment to Enable Innovative Research. Piotr Bała ICM Warsaw University, Warsaw N. Copernicus University, Toruń bala@icm.edu.pl. Cracow Grid Workshop 2006. UNICORE projects at ICM. EUROGRID (Nov. 2000 – Nov 2003)

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Piotr Bała ICM Warsaw University, Warsaw N. Copernicus University, Toruń bala@icm.pl

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

  2. 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) P. Bała (ICM/UMK)

  3. UNICORE architecture Single entry point SSL/UPL Firewall Gateway AJO UUDB NJS NJS UUDB TSI TSI USpace USpace P. Bała (ICM/UMK)

  4. UNICORE Client • Single application • Job preparation • Job monitoring P. Bała (ICM/UMK)

  5. 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 P. Bała (ICM/UMK)

  6. IVis architectureK. Benedyczak, A. Nowiński Still single entry point Client SSL/UPL Visualization Firewall Gateway IVis Extension Visualization UUDB IVis server NJS TSI USpace P. Bała (ICM/UMK)

  7. IVis – build-in visualization K. Benedyczak, A. Nowiński P. Bała (ICM/UMK)

  8. 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 P. Bała (ICM/UMK)

  9. 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 P. Bała (ICM/UMK)

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

  11. 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 P. Bała (ICM/UMK)

  12. GPE Application Client P. Bała (ICM/UMK)

  13. 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) P. Bała (ICM/UMK)

  14. GridBean Service Rafał Kluszczyński ·klusi@mat.uni.torun.pl · UNICORE Summit 2006 · Dresden (31 Aug) P. Bała (ICM/UMK)

  15. BLAST GridBeanR. Kluszczyński, M. Borcz P. Bała (ICM/UMK)

  16. BLAST ResultsR. Kluszczyński P. Bała (ICM/UMK)

  17. NAMD GridBean (ongoing work) R. Kluszczyński P. Bała (ICM/UMK)

  18. GPE AppletClient J. Jurkiewicz P. Bała (ICM/UMK)

  19. 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 P. Bała (ICM/UMK)

  20. Streaming services UGSF Architecture P. Bała (ICM/UMK)

  21. OGSA-DAI4UnicoreGSK. Benedyczak GridBean Client Application UNIGRIDS Toolkit Client Toolkit WSI Client Stubs WSRF Client Stubs WSRF Client Stubs Client layer SOAP SOAP Data Services Data Services Presentation layer WSI Data Service WSRF Data Service WSRF Data Service OGSA-DAI Core Data Service Resource A Data Service Resource B Data Service Resource C Business logic layer XML Database Relational Database File Data layer P. Bała (ICM/UMK)

  22. OGSA-DAI4UnicoreGSK. Benedyczak • 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 P. Bała (ICM/UMK)

  23. OGSADAI GridBean P. Bała (ICM/UMK)

  24. OGSADAI Data Service Browser P. Bała (ICM/UMK)

  25. Overview of Project • 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 P. Bała (ICM/UMK)

  26. 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 servicesfor 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; P. Bała (ICM/UMK)

  27. 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. P. Bała (ICM/UMK)

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