SIMDAT Data Grids for Process and Product Development

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 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

© Fraunhofer Institute SCAI and other members of the SIMDAT consortium

SIMDAT Facts • • • End Users IST Grid IP project 4 years Start date: September 1 st, 2004 Capability Providers 26 partners www. simdat. org Grid Technologists © 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 © 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. © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

Demanding Application Drivers • Integration of the product design process chain (CAE/CAD/CAT) including external engineering companies, developers and suppliers • Multi-disciplinary collaborative configuration design of complex aerospace products • 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 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

CAE Process Chain expands CAE Network PDM/CAD Preprocessing I n fo r m a ti o n Ma n a g e m e n t d i s tr i b u te d D a ta B a s e s AUDI VW Group Solving Postprocessing External Engineering Companies External System Developers World Inquiries Search Notifications © Fraunhofer Institute SCAI and other members of the SIMDAT consortium System Suppliers Transparency Access Control Reliability Load Balancing Accounting

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

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

Grid challenges in automotive industry er ion La y teg rat DIn me wo rk Ap pl C. CA Framework Appl. B Appl. C Appl. D Appl. E © Fraunhofer Institute SCAI and other members of the SIMDAT consortium pl. Ap E Fra pl. D er CAE-Integration Layer Appl. A Ap Ap pl B. pl. C Ap ay n. L Ap pl A. pl. Ap B Ap pl D. pl. A Ap pl E. Ap tio gra nte T-I ork w me Fra CA GRID • The challenge of integrating different disciplines (CAD, CAE, CAT) as well as different locations and organisations

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

Ontology Tool Infrastructure § Onto. Broker™ § Onto. Edit™ § Onto. Map™ - Inference Engine Modelling Ontology Mapping • Representation Language: F-Logic, • standards: RDF, OWL © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

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

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

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

Implementation Timeline (until PM 12) • OPTIMUS Workflow definition via GRIA based Web-Services – 1 st implementation delivered by 18 May 2005 (SIMDAT meeting) – Collaboration with AUDI and MSC for demonstrator deployment - mid. July 2005 – Prototype finalized - end-August 2005 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

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

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

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 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

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

§Drug design and integration requiements 3 2 The Drug Discovery Process Biology Target ID Target Val. Chemistry Lead ID Optim. Clinical Preclinical I II III Reg. Knowledge sharing Decision support • Aggregation and standardization of available scientific information • Interface to economic and legal (IP) information Decision support In. Silico target validation support Prediction Analysis Linking target data to clinical trial data Integration SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ In-Silico ADME-Tox prediction § Improved algorithms and extension of functionalities Linking compound to gene sequence data Integration of • Flat file and relational data • Third party software • Individual internal systems page 23 Administration 3/17/2018 /23 Copyrights 2002 © LION bioscience AG Source: Survey conducted by LION with The Boston Consulting Group, Spring 2002

6 §Drug design and integration requiements Customer Scenario Lead Identification Third Party data Gene Expression CRO Target Validation Public data Lead Optimisation Proteomics Public data DNA Sequencing Gene Expression SCAI Trottenberg/Thole Workshop „Grids for Complex Problem Solving“ 3/17/2018 /24 Copyrights 2002 © LION bioscience AG CRO page 24

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 P 2 P networks © 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 J 2 EE 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 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

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

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 © Fraunhofer Institute SCAI and other members of the SIMDAT consortium

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

V-GISC Conceptual view • © Fraunhofer Institute SCAI and other members of the SIMDAT consortium 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

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

© Fraunhofer Institute SCAI and other members of the SIMDAT consortium

Grid Portals (PSEs) Workflow Semantic Workflow Support Workflow composition Workflow enactment Data Semantic Mediation Execution Management Database and Repository federation Resource Management Data Transport Layer Monitoring and Information services Service Registry Data Registry Security Grid Service Core © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Monitoring Infrastructure

Sim. Manager Portals (PSEs) Grid SRS Grid. Sphere Workflow Semantic Advisor Semantic Workflow Support Broker VGISC LMS ESI GRIA Execution. Sim. Manager Management SRS Taverna. Workflow composition Infor. Sense Optimus Data Optimus Freefluo Workflow enactment Infor. Sense Ontobroker Semantic Mediation g. Lite Database and Repository federation P 2 P File Data OGSA-DAI System Replication Data Transport Layer Extensions Resource GRIA Management Monitoring and Information services Semantic TUAM Registry. Service Registry V-GISC Data Registry E 2 E/DAC/GRIA Security Grid Service WSRF/WS-I (GRIA) Core © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Monitoring Infrastructure GRIA

Grid Portals (PSEs) Workflow Semantic Workflow Support Workflow composition Workflow enactment Data Semantic Mediation Execution Management Database and Repository federation Resource Management IGOR Data Transport Layer Monitoring and Information services Service Registry SEMANTIC Data TUAM Registry REGISTRY Security E 2 E Toolkit Grid Service Core © Fraunhofer Institute SCAI and other members of the SIMDAT consortium Monitoring Infrastructure

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

SIMDAT Project Results • • • Federated versions of existing commercial Problem Solving Environments (for example MSC. Sím. Manager, 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) © Fraunhofer Institute SCAI and other members of the SIMDAT consortium