Piotr BaaICM Warsaw University, Warsaw

N. Copernicus University, Torubala@icm.edu.plCHEMOMENTUM Grid Services Based Environment to Enable Innovative ResearchCracow Grid Workshop 2006

P. Baa (ICM/UMK)

UNICORE projects at ICMEUROGRID (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 servicesdata streaming, visualization database access, access to remote instruments

CHEMOMENTUM (2006 2008)

P. Baa (ICM/UMK)

UNICORE architectureFirewallGatewayNJSTSISingle entrypointNJSTSIUSpaceUUDBUSpaceUUDBSSL/UPLAJO

P. Baa (ICM/UMK)

UNICORE ClientSingle application Job preparationJob monitoring

P. Baa (ICM/UMK)

Sequence comparison K. Benedyczak, S. Dydel

P. Baa (ICM/UMK)

Unicore pluginsUNICORE Client (5.3, 5.6)Example tasks: Quantum Chemistry: Gaussian, TBDFTMolecular Dynamics: Amber, GromosPlugins:Quantum Chemistry: Gaussian, Gamess, CPMD (FZJ)Molecular Dynamics: AMBERBioInformatics: Smith-WatermanDataBase Access: PDB Search, DBAccessVisualization: SapphireVis, IADemo, IVis, UVisitBroker: Resource Broker (UoM)Other: ListAllJobs, PluginLoaderPlugin

Finite element: StarCD, Nastran, Fluent

P. Baa (ICM/UMK)

IVis architecture K. Benedyczak, A. NowiskiFirewallGatewayNJSTSIStill single entry pointIVis server USpaceUUDBIVisExtensionClientSSL/UPLVisualizationVisualization

P. Baa (ICM/UMK)

IVis build-in visualization K. Benedyczak, A. Nowiski

P. Baa (ICM/UMK)

Lesson learned UNICORE 5Stable, easy to configure, deploy and maintain solutionVery powerfull user interface Still less popular than GTD-GridNAREGIDEISAChina Grid

Main technology: UPL, AJOExplicit Trust Delegation (EDT) Lack of grid services approachLimmited interoperability with GT4UNICORE Gateway single point of failure

P. Baa (ICM/UMK)

Lesson learned - pluginsPlugin is a very good concept.

development must be easierconfigure rather than programAmber, GnericPluginplugins too much depend on the UNICORE Clientno clean interface, plugins are difficult to maintainneed for modularity and internal workflowsMetaPluginapplications are changing

P. Baa (ICM/UMK)

UNICORE 6: The Big PictureApplication ClientGridBeanUser CertificateMobile DeviceWeb ClientWeb BrowserJSPUser WorkstationExpert ClientPluginsPluginsGridBeansKeystoreService ProviderApplication PortalService CertificateGridBeanGridApplication GSBroker GSInformation GSApplication GSDatabase GSWSRFDeveloper WorkstationGrid SDKDeploy GridBeanDeploy GSCondorUNICOREGlobusG-API

P. Baa (ICM/UMK)

UNICORE 6 statusOpenSource projectunicore.sf.netFully GridServices orientedWSRFAtomic servicesUNICORE 6 Alpha release avaliable

UNICORE interoperabilityUnicoregs backendGT4 interoperabilitygpe4gtk.sf.net

P. Baa (ICM/UMK)

GPE Application Client

P. Baa (ICM/UMK)

InteroperabilityThe 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.Rafa Kluszczyski klusi@mat.uni.torun.pl UNICORE Summit 2006 Dresden (31 Aug)

P. Baa (ICM/UMK)

GridBean ServiceRafa Kluszczyski klusi@mat.uni.torun.pl UNICORE Summit 2006 Dresden (31 Aug)

P. Baa (ICM/UMK)

BLAST GridBean R. Kluszczyski, M. Borcz

P. Baa (ICM/UMK)

BLAST Results R. Kluszczyski

P. Baa (ICM/UMK)

NAMD GridBean (ongoing work) R. Kluszczyski

P. Baa (ICM/UMK)

GPE Expert Client

P. Baa (ICM/UMK)

GPE AppletClient J. Jurkiewicz

P. Baa (ICM/UMK)

GPE AppletClient J. Jurkiewicz

P. Baa (ICM/UMK)

GPE AppletClient J. Jurkiewicz

P. Baa (ICM/UMK)

Streaming services UGSFComponents:Web Service (WS)Streaming Server (SS)Client libraryStreaming Server (SS)Stand-alone applicationPerforms streamingClient uses dedicated protocol to connect to the SS and obtain real data stream.WS uses RMI to communicate with SS and setup streamsAvaliable at UNICORE SFWorks with Unicore/GS 2.0.3

P. Baa (ICM/UMK)

Streaming services UGSF Architecture

P. Baa (ICM/UMK)

Streaming services UGSF Architecture (2)

P. Baa (ICM/UMK)

OGSA-DAI4UnicoreGS K. BenedyczakData ServicesData ServicesOGSA-DAI CoreRelationalDatabaseXMLDatabaseFileData ServiceResource AData ServiceResource BData ServiceResource CWSI Data ServiceWSRF Data ServiceClient ToolkitWSI Client StubsWSRF Client StubsClient ApplicationSOAPClient layerPresentation layerBusiness logic layerData layerGridBeanUNIGRIDS ToolkitWSRF Client StubsSOAPWSRF Data Service

P. Baa (ICM/UMK)

OGSA-DAI4UnicoreGS K. BenedyczakWSRF Data services deployed in the Unicore/GS ContainerUnicore/GS 2.0.3WSRF Client Stubs accompanying the Data services used to access servicesOGSADAI GridBeanSimple queriesOGSADAI ClientCan be used with no source code modificationsTested with different data sources:SQL database (MySQL), XML databasePlain file

P. Baa (ICM/UMK)

OGSADAI GridBean

P. Baa (ICM/UMK)

OGSADAI Data Service Browser

P. Baa (ICM/UMK)

Overview of ProjectCHEMOMENTUM Workbench - Grid services based environment to enable innovative research.Generic, flexible system for running workflow-centric, complex applications Efficiently deal with data and knowledgeFocused on the end usersUse cases: drug discovery, toxicity prediction, environmental risk assessment Based on the UNICORE Grid middlewareWeb site: www.chemomentum.org

P. Baa (ICM/UMK)

Project aimsProvide 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;

P. Baa (ICM/UMK)

Project aimsSpread 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. Baa (ICM/UMK)