© Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Data Grids for...

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 Facts

• IST Grid IP project

• 4 years

• Start date: September 1st, 2004

• 26 partners

• www.simdat.org

Capability Providers

Grid Technologists

End Users


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 - 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.


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


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Dat

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Dat

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Info

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ion

Info

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Man

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Man

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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


Sensoric

Interior Safety Components

Structure

Only the optimal interaction of all components leads to reduced velocities,if huge vehicles are impacting


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


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


Achievements

• Web services infrastructure

• Distributed data access

• Ontologies implemented

• Auto-1 = Ontology Prototype

• Analysis Services infrastructure implemented

• Knowledge Services stand-

alone tools


• 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


OntoBroker™ - Inference Engine

OntoEdit™ - Modelling

OntoMap™ - Ontology Mapping

• Representation Language: F-Logic,• standards: RDF, OWL

Ontology Tool Infrastructure


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


OPTIMUS Process Automation - Workflow

• Capture existing simulation processes

• Parameterize• Describe once,

execute many times

““static” description of Simulation Processstatic” description of Simulation Process


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


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


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


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


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


CAD Processes Captured as Distributed Workflows

Aerodynamics (BAE)

Aeroacoustics (EADS)

Design (UoS)

Compute (UoS)


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

SCAI 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

SCAI 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


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


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


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


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


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


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


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


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


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)


Security

Grid Service Core

Data

Semantic Mediation



Workflow



Workflow enactment


Service Registry

Data Registry



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


Security

Grid Service Core

Data

Semantic Mediation



Workflow



Workflow enactment


Service Registry

Data Registry



Resource Management

Grid Portals (PSEs)

TUAMSEMANTICREGISTRY

IGOR

E2E Toolkit


Security

Grid Service Core

Data

Semantic Mediation



Workflow



Workflow enactment


Service Registry

Data Registry



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 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)

© Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Data Grids for...

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Transcript of © Fraunhofer Institute SCAI and other members of the SIMDAT consortium SIMDAT Data Grids for...