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SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
SIMDATData Grids for Process and Product Development using
Numerical Simulation and Knowledge Discovery
grid@asia second workshop Shanghai 20-22 February
Clemens-August TholeFraunhofer Institute SCAI
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
SIMDAT Facts
• IST Grid IP project
• 4 years
• Start date: September 1st, 2004
• 26 partners
• www.simdat.org
Capability Providers
Grid Technologists
End Users
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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.
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
dis
trib
ute
dd
istr
ibu
ted
Dat
a B
ases
Dat
a B
ases
Info
rmat
ion
Info
rmat
ion
Man
agem
ent
Man
agem
ent
Solving PostprocessingPDM/CAD Preprocessing
AUDI External Engineering Companies
VW Group External System Developers
World System Suppliers
Inquiries TransparencyAccess Control
Search ReliabilityLoad Balancing
Notifications Accounting
CAE Process Chain expands CAE Network
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Sensoric
Interior Safety Components
Structure
Only the optimal interaction of all components leads to reduced velocities,if huge vehicles are impacting
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Problem Solving Environments
WorkflowWorkflowResult ComparisonVariant Computation
StandardizationStandardizationReportingKnowledge Base
IntegrationIntegrationCAE/CAD/CAT DataApplications
ArchitectureArchitectureFully Web-integratedServer based
Solving PostprocessingPDM/CAD PreprocessingS D
O R I G I N 2000
SiliconG raphics
O R I G I N 2000
SiliconG raphics
S D
O R I G I N 2000
SiliconG raphics
O R I G I N 2000
SiliconG raphics
S D
O R I G I N 2000
SiliconG raphics
O R I G I N 2000
SiliconG raphics
S D
O R I G I N 2000
SiliconG raphics
O R I G I N 2000
SiliconG raphics
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
CAE-Integration Layer
Framework
Appl.A
Appl.B
Appl.C
Appl.D
Appl.E
CA
D-In
tegr
atio
n La
yer
Fram
ewor
k
App
l.A
App
l.B
App
l.C
App
l.D
App
l.E
CA
T-Integration Layer
Framew
orkA
ppl.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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Architecture for Auto-1-Demonstrator
MSC.SimManager
Adaptor for SimManager
Test DataMgmt. System(e.g. Falcon/
VisVerdi,LMS Tec.Manager)
Adaptor for TDM
Other System(e.g. PDM)
Adaptor for Other System
BusSemantic 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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 Processstatic” description of Simulation Process
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Implementation
• View on the implementation for the SIMDAT Auto-2 Prototype
ProviderProvider
RegistryRegistry
Serviceregistration information
Publishinterface
Inquiryinterface
GRIAmessagehandler
messagehandlerWeb service
application
publish
search
descriptionand
definition
input
outputConsumerConsumer
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
GUI for workflow Definition
Workflow Language
[XML]
Workflow Engine - Interpreter
Queuing System – LSF, SGE, …
GUI for workflow Definition
Workflow Language
[XML]
Workflow Engine - Interpreter
Queuing System – LSF, SGE, …
GRIA
GRIA Services
Current SAMD Implementation
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Auto-3 prototype : architecture
Server
Trusted partnerTrusted partner
VPN – ftp / http / ssh secured protocols
Fileserver PAM-CRASH
SupplierSupplier
ClientWorkflow
<InitiateProject> <GetProjectResults> <GetProjectInput><Assemble&SimulateCrash>
<DeliverProjectResults>
SimulationModel
EncryptedSub-model
OEMOEM
ClientWorkflow
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Auto 3 prototype : Supplier’s workflow
Run Simulation
Deliver results
Get Project’sInput
Part’senvironment
Design part
Part
check progress
pamcrash.log
abort job
Pb
check results
Part’sresults
Pb
Notification from OEM
Project is uploaded
Notification to OEMProject has
been delivered
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
CAD Processes Captured as Distributed Workflows
Aerodynamics (BAE)
Aeroacoustics (EADS)
Design (UoS)
Compute (UoS)
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
page 23SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
21. April 2023 /23Copyrights 2002 © LION bioscience AG
3 Drug design and integration requiements2
The Drug Discovery Process
Prediction
Analysis
Admin-istration
Knowledgesharing
Chemistry
Lead ID Optim.
Biology
Target ID Target Val. Preclinical
Clinical
I II III Reg.
Decisionsupport
Decision support• Aggregation and standardization of available
scientific information• Interface to economic and legal (IP) information
Integration
Linking compound to genesequence data
Linking target data to clinical
trial data
InSilico targetvalidationsupport
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
page 24SCAI Trottenberg/TholeWorkshop „Grids for Complex Problem Solving“
21. April 2023 /24Copyrights 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 Lead Optimisation
CRO
CRO
Public data
Third Party data Public data
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
Pharma Architecture (project month 12)
Federated Portal
Ontology Repository (OntoBroker)
Semantic BrokerPublicationInterface
DiscoveryInterface
Directory Service
SemanticBroker
Gateway
ULB IX-odusWorkflow
UserManagement
Service
QueryService
WsSessionManagement
Service
AnalysisService WsObjects
WsObjects
Web
Inte
rfac
e
SRS-WS
NodeBroker 1
SRS-WS
NodeBroker N
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© Fraunhofer Institute SCAI and other members of the SIMDAT consortium
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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)
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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
GRIA
GRIA SimManager SRS
OGSA-DAIP2P File System
Ontobroker
Taverna
Freefluo
InforSense
InforSense
Optimus
Optimus
WorkflowAdvisor
SemanticBroker
SemanticRegistry
SimManager SRS GridSphere
VGISC LMS ESI
gLiteData
Replication Extensions
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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)
TUAMSEMANTICREGISTRY
IGOR
E2E Toolkit
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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)SIMDAT InterfacesBPEL/DMPL/SCUFL
OGSA-DAI
UDDI / ebXML / OWL-S
JSDL / UDAP
WSDM / WS – AGREEMENT
WS-TRUST, WS-…
WSRF / WS-I
SIMDAT SIMDAT © Fraunhofer Institute SCAI and other members of the SIMDAT consortium© 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)