1. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Data Grids for Process and Product Development using Numerical Simulation and Knowledge Discovery grid@asia second workshop Shanghai 20-22 February Clemens-August Thole Fraunhofer Institute SCAI

2. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

3. SIMDAT Facts IST Grid IP project 4 years Start date: September 1st, 2004 26 partners www.simdat.org Capability Providers Grid Technologists End Users

4. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Objectives Develop federated versions of problem solving environments –Support of distributed product and process development –Test and enhance grid technology for access to distributed data bases –Tools for semantic transformation between these data bases –Grid support for knowledge discovery Promote defacto standards Raise awareness in important industrial sectors

5. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT - Overview Four sectors of international economic importance: Automotive Pharmaceutical Aerospace Meteorology Seven Grid-technology development areas: Grid infrastructure Distributed Data Access VO Administration Workflows Ontologies Analysis Services Knowledge Services The solution of industrially relevant complex problems using data-centric Grid technology.

6. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Demanding Application Drivers Multi-disciplinary collaborative configuration design of complex aerospace products Integration of the product design process chain (CAE/CAD/CAT) including external engineering companies, developers and suppliers Drug discovery environment managing the distribution of both public and commercial bioinformatics data and analysis services Virtual Global Information System Centre supporting the distribution and integration of large scale meteorology data providers

7. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium distributed Data Bases InformationManagement Solving PostprocessingPDM/CAD Preprocessing AUDIExternal Engineering Companies VW Group External System Developers WorldSystem Suppliers Inquiries Transparency Access Control Search Reliability Load Balancing Notifications Accounting CAE Process Chain expands CAE Network

8. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Sensoric InteriorSafety Components Structure Only the optimal interaction of all components leads to reduced velocities, if huge vehicles are impacting

9. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Problem Solving Environments Workflow Result Comparison Variant Computation Standardization Reporting Knowledge Base Integration CAE/CAD/CAT Data Applications Architecture Fully Web-integrated Server based Solving PostprocessingPDM/CAD Preprocessing

10. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium CAE-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E CAD-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E CAT-Integration Layer Framework Appl. A Appl. B Appl. C Appl. D Appl. E GRID The challenge of integrating different disciplines (CAD, CAE, CAT) as well as different locations and organisations Grid challenges in automotive industry

11. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Achievements Web services infrastructure Distributed data access Ontologies implemented Auto-1 = Ontology Prototype Analysis Services infrastructure implemented Knowledge Services stand- alone tools

12. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Bring it all together –Remote curve extraction service –Integration of knowledge services tools –Comparison report CAE/CAT Lessons learnt –Bringing end-user and Grid technology requirements together is challenging

13. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium  OntoBroker™ - Inference Engine  OntoEdit™- Modelling  OntoMap™- Ontology Mapping Representation Language: F-Logic, standards: RDF, OWL Ontology Tool Infrastructure

14. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Architecture for Auto-1-Demonstrator MSC.SimManager Adaptor for SimManager Test Data Mgmt. System (e.g. Falcon/ VisVerdi, LMS Tec.Manager) Adaptor for TDM Other System (e.g. PDM) Adaptor for Other System Bus Semantic Layer (Search and Ontology Service) Transport Layer (Usage of GRID-Frameworks, e.g. GRIA) Query in common language Query in the language of adapted system Query in common language Query in the language of adapted system

15. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium OPTIMUS Process Automation - Workflow Capture existing simulation processes Parameterize Describe once, execute many times “static” description of Simulation Process

16. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Implementation View on the implementation for the SIMDAT Auto-2 Prototype Provider Registry Service registration information Publish interface Inquiry interface GRIA message handler message handler Web service application publish search description and definition input output Consumer

17. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Implementation Timeline (until PM12) OPTIMUS Workflow definition via GRIA based Web-Services –1st implementation delivered by 18 May 2005 (SIMDAT meeting) –Collaboration with AUDI and MSC for demonstrator deployment - mid- July 2005 –Prototype finalized - end-August 2005

18. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Auto-3 prototype : architecture Server Trusted partner VPN – ftp / http / ssh secured protocols File server PAM-CRASH Supplier Client Workflow Simulation Model Encrypted Sub-model OEM Client Workflow

19. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Auto 3 prototype : Supplier’s workflow Run Simulation Deliver results Get Project’s Input Part’s environment Design part Part check progress pamcrash.log abort job Pb check results Part’s results Pb Notification from OEM Project is uploaded Notification to OEM Project has been delivered

20. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Aerospace Application Scenario Multi-disciplinary inter-enterprise collaborative design of a low-noise high-lift system Based on a BAE Systems Regional Jet test case

21. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium CAD Processes Captured as Distributed Workflows Aerodynamics (BAE) Aeroacoustics (EADS) Design (UoS) Compute (UoS)

22. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Grid Technology Deployment Organisations operate as GRIA service providers Engineer capabilities shared within well-defined business models CA operated by prime contractor BAE Systems Deployment demonstrates how Grid technologies can support multi-national inter-Enterprise collaborative development of complex products

23. page 23 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 10/08/15 /23 Copyrights 2002 © LION bioscience AG 3  Drug design and integration requiements 2 The Drug Discovery Process Prediction Analysis Admin- istration Knowledge sharing Chemistry Lead IDOptim. Biology Target IDTarget Val.Preclinical Clinical I II III Reg. Decision support Decision support Aggregation and standardization of available scientific information Interface to economic and legal (IP) information Integration Linking compound to gene sequence data Linking target data to clinical trial data InSilico target validation support Integration of Flat file and relational data Third party software Individual internal systems In-Silico ADME-Tox prediction  Improved algorithms and extension of functionalities Source: Survey conducted by LION with The Boston Consulting Group, Spring 2002

24. page 24 SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 10/08/15 /24 Copyrights 2002 © LION bioscience AG 6  Drug design and integration requiements Customer Scenario Gene Expression Target Validation Proteomics DNA Sequencing Gene Expression Lead Identification Lead Optimisation CRO Public data Third Party data Public data

25. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Pharmaceutical activity – technical achievements Database federation at the level of SRS Specification of complex bioinformatics workflows –Security requirements –Scenarios for research collaboration Semantic Mediation in heterogeneous data and computing environments Semantic service discovery and brokering –Interoperability with standards –Semantic workflow brokering and enactment Dynamic Access Control for remote data sets and resources –Identity, Attribute, and Authorisation Services in VOs Peer to Peer technologies –Decentralised storage, pre-processing data and usage pattern –Node disjoint redundant retrieval paths for P2P networks

26. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Pharma Demonstrator - Key Components Centered around Lion’s SRS software –Architecture is Web Service based User access via Federated Portal –Web portal on top of J2EE application server Node Broker –Publishing / Annotating services of an SRS node Semantic Broker –Semantic service discovery Advanced Security –Authentication, Integrity and Confidentiality from one VO endpoint to another

27. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Pharma Architecture (project month 12) Federated Portal Ontology Repository (OntoBroker) Semantic Broker Publication Interface Discovery Interface Directory Service Semantic Broker Gateway ULB IX-odus Workflow User Management Service Query Service WsSession Management Service Analysis Service WsObjects Web Interface SRS-WS Node Broker 1 SRS-WS Node Broker N

28. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Semantic Broker Semantic enabled service publication Main objective –Selection of services by their semantic classification Interaction with Node Brokers for service registration Interaction with Federated Portal for service discovery Implemented as standard Axis based WS Operations supported: –Ontology Browsing (Query construction) –Service Discovery and Matchmaking –Semantic and Non-semantic enabled

29. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Semantic Broker Interactions OWL-DLP/F-Logic based ontology repository and F-Logic/LP reasoning service Semantic broker Semantics enabled service discovery and matchmaking Federated SRS portal F-Logic query/results OWL-S based service publication SRS Node SRS services … SRS Node SRS services OWL-S based SRS service annotation Knowledge model browsing SRS service invocation

30. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium V-GISC Conceptual view The project will develop an infrastructure based on a Virtual Database Service that provides a single view of distributed meteorological databases –Improve visibility and access to data through a comprehensive discovery service based on metadata development –Add value to existing data sets by enabling diverse databases to be used as a unique virtual resource –Offer a subscription services and a variety of reliable delivery services –Provide a global access control policy managed by the partners and integrated into their existing security infrastructure

31. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium V-GISC demonstrator The aim of the demonstrator is to validate that the Virtual GISC can be built on a distributed and loosely coupled Grid architecture –OGSA-DAI and WSI will be used to offer external interfaces to the V-GISC and to federate the partner’s data repositories The Virtual Database Service provides a single view of partners databases

32. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium V-GISC Demonstrator A V-GISC node is installed on 3 partner sites and the nodes are interconnected through a dedicated secure communication channel: The Database Communication Layer

33. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

34. Security Grid Service Core Data Semantic Mediation Database and Repository federation Data Transport Layer Workflow Semantic Workflow Support Workflow composition Workflow enactment Monitoring and Information services Service Registry Data Registry Monitoring Infrastructure Execution Management Resource Management Grid Portals (PSEs) SimManager GridSphere

35. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Security Grid Service Core Data Semantic Mediation Database and Repository federation Data Transport Layer Workflow Semantic Workflow Support Workflow composition Workflow enactment Monitoring and Information services Service Registry Data Registry Monitoring Infrastructure Execution Management Resource Management Grid Portals (PSEs) WSRF/WS-I (GRIA) E2E/DAC/GRIA TUAM V-GISC GRIA SimManager SRS OGSA-DAI P2P File System Ontobroker Taverna Freefluo InforSense Optimus Workflow Advisor Semantic Broker Semantic Registry SimManager SRS SimManager GridSphere SimManager VGISC GridSphere LMS ESI gLite Data Replication Extensions

36. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Security Grid Service Core Data Semantic Mediation Database and Repository federation Data Transport Layer Workflow Semantic Workflow Support Workflow composition Workflow enactment Monitoring and Information services Service Registry Data Registry Monitoring Infrastructure Execution Management Resource Management Grid Portals (PSEs) SimManager GridSphere TUAM SEMANTIC REGISTRY IGOR E2E Toolkit

37. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Security Grid Service Core Data Semantic Mediation Database and Repository federation Data Transport Layer Workflow Semantic Workflow Support Workflow composition Workflow enactment Monitoring and Information services Service Registry Data Registry Monitoring Infrastructure Execution Management Resource Management Grid Portals (PSEs) SimManager GridSphere SIMDAT Interfaces BPEL/DMPL/SCUFL OGSA-DAI UDDI / ebXML / OWL-S JSDL / UDAP WSDM / WS – AGREEMENT WS-TRUST, WS-… WSRF / WS-I

38. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Project Results Federated versions of existing commercial Problem Solving Environments (for example MSC.SímManager, ESI Composer, ESI SDM, LMS Tec.Manager, LION SRS) Grid enabled versions of (commercial) analysis services (for example ESI PAM-CRASH, MSC.Nastran) Grid technology services –Commercial products for Grid support of Workflow, Ontologies –Grid enabled version of the WEKA data mining tool –Commercial product for Grid enabled model development (LMS.OPTIMUS) Contributions to standardisation activities Industrial showcases solving complex problems –Demonstration of the industrial relavance of the project results –(for example: Distributed knowledge discovery for the NVH behaviour of multiple cars based on the same platform)