The UK e-Science Programme & The National e-Science Centre Malcolm Atkinson Director of NeSC...

The UK e-Science Programme&

The National e-Science Centre

Malcolm AtkinsonDirector of NeSC

Universities of Edinburgh and Glasgow

Scottish Regional Forum17th January 2002

Contents

What is e-Science?What do we expect from the Grid?Some examples of e-Science projects

The UK e-Science Programme

NeSC’s Role & Structuree-Science Institute

The Road ahead

What is e-Science?

An acceleration of a trend?

A sea change in scientific method?

A new opportunity for science?

Accelerating Trend

More and More dataInstrument resolution doubling /12 monthsInstrument and telemetry speeds increasingStorage capacity doubling / 12 monthsNumber of data sources doubling / ?? months

More and More ComputationComputations available doubling / 18 monthsAnalyses and simulations increasing

Faster networksRaw bandwidth doubling / 9 months

These Integrate and EnableMore interplay between computation and dataMore collaboration among scientists, medics, engin….More international collaboration

Sea ChangeIn Silico discovery

Exploration of data and models predicts resultsVerified by directed experiments Combinatorial chemistry Gene function Protein Structure, …

Shared ResourcesResearcher’s Workbench Laboratory team Multi-national network of labs + modellers Public instruments, repositories and simulations

Floods of (public) data + diversityMore than can be used by human inspectionGene sequence doubling / 9 months Searches required doubles / 4.5 months

1. Prior test against data and models2. Experimental Procedures3. Sanity check on results against data and models

But …

Skilled scientists and computer scientistsRoughly static in numberDiminishing in available attention for any taskDistributed systems remain hard

E.g. component failures and latency are always with us

Important data still in documents

More subjects experiencing the Data delugeAnalysis avalancheSimulation bonanzaCollaboration growth

Must therefore find general solutionsAnd make technology easier to use

The New Behaviour

Shared InfrastructureIntrinsically distributedIntrinsically multi-organisationalMultiple uses interwoven

Shared SoftwareA new attempt at making distributed computing economic, dependable and accessibleScientists from all disciplines share in its design and use

Shared & Automated System AdministrationReplicated farms of replicated systemsAutonomic management

Immediate benefitFaster transfer of ideas and techniques between disciplinesAmortisation of development, operation and education

Not Just Scientists

EngineersThey already travel the same path

Finance, economy, politics, …We can expect best use of data and models to guide the decisions that affect our livese.g. home climate simulation may moderate greenhouse gas emissions

MedicineSee above

Industry & CommerceSee above

The UK Office of Science & TechnologyHas these extensions firmly in mindSo have twelve computing & S/W companies

Signed agreements with GGF

Several Assumptions

The Technology is ReadyNot true — its emerging

Joining in the task of building middleware Of Advancing Standards Of Developing Dependability

The Scientists / Engineers, … want thisNot universally true

Addressed by Pilot projects and Demonstrators Addressed by The e-Science Institute

One Size Fits AllNot true

Addressed by a minimum set of composable virtual services But starting with Globus

It’s only for “big” scienceNo — “small” science collaborates too!

We know how we will use gridsNo — Disruptive technology

DOE X-ray grand challenge: ANL, USC/ISI, NIST, U.Chicago

tomographic reconstruction

real-timecollection

wide-areadissemination

desktop & VR clients with shared controls

Advanced Photon Source

Online Access to Scientific Instruments

archival storage

From Steve Tuecke 12 Oct. 01

Supernova Cosmology Requires Complex,

Widely Distributed Workflow Management

Mathematicians Solve NUG30Looking for the solution to the NUG30 quadratic assignment problem An informal collaboration of mathematicians and computer scientistsCondor-G delivered 3.46E8 CPU seconds in 7 days (peak 1009 processors) in U.S. and Italy (8 sites)

14,5,28,24,1,3,16,15,10,9,21,2,4,29,25,22,13,26,17,30,6,20,19,8,18,7,27,12,11,23

MetaNEOS: Argonne, Iowa, Northwestern, WisconsinFrom Miron Livny 7 Aug. 01

Network for EarthquakeEngineering Simulation

NEESgrid: national infrastructure to couple earthquake engineers with experimental facilities, databases, computers, & each otherOn-demand access to experiments, data streams, computing, archives, collaboration

NEESgrid: Argonne, Michigan, NCSA, UIUC, USCFrom Steve Tuecke 12 Oct. 01

Community =1000s of home computer usersPhilanthropic computing vendor (Entropia)Research group (Scripps)

Common goal= advance AIDS research

Home ComputersEvaluate AIDS Drugs

From Steve Tuecke 12 Oct. 01

UK e-Science

e- Science and the Grid‘e- Science is about global collaboration in key areas of science, and the next generation of infrastructure that will enable it.’

‘e- Science will change the dynamic of the way science is undertaken.’

J ohn TaylorDirector General of Research Councils

Offi ce of Science and Technology

From presentation by Tony Hey

£80m Collaborative projects

E-ScienceSteering

Committee

DG Research Councils

Director Director’s

Management RoleDirector’s

Awareness and Co-ordination Role

Generic Challenges EPSRC (£15m), DTI (£15m)

Industrial Collaboration (£40m)

Academic Application SupportProgramme

Research Councils (£74m), DTI (£5m)

PPARC (£26m) BBSRC (£8m) MRC (£8m) NERC (£7m) ESRC (£3m) EPSRC (£17m) CLRC (£5m)

Grid TAG

e-Science Programme e-Science Programme

From Tony Hey 27 July 01

UK e-Science Initiative (1)

£120M 3 Year Programme to create the next generation IT infrastructure to support e-Science and Business

SR2000 – Funded UK e-Science Grid and Grid Support Centre, e-Science Application research projects and industrial collaboration

SR2002 – Bidding for additional funding to extend scope of e-Science programme

Essential that UK plays a leading role in Global Grid development with the USA, EU and Asia


UK e-Science Initiative (2)

£120M Programme over 3 years

£75M is for Grid Applications in all areas of science and engineering

£10M for Supercomputer upgrade

£35M for development of ‘industrial strength’ Grid middleware

Require £20M ‘matching’ funds from industry

Prof. Tony HeyDirector of the Core Programme


Cambridge

Newcastle

Edinburgh

Oxford

Glasgow

Manchester

Cardiff

Southampton

London

BelfastDL

RALHinxton

UK Grid Network

From Tony Hey 27 July 01

Scotland via Glasgow

NNW

Northern Ireland

MidMAN

TVN

South WalesMAN

SWAN&BWEMAN

WorldComGlasgow

WorldComEdinburgh

WorldComManchester

WorldComReading

WorldComLeeds

WorldComBristol

WorldComLondon

WorldComPortsmouth

Scotland via Edinburgh

YHMAN

NorMAN

EMMAN

EastNet

External Links

LMN

KentishMANLeNSE

10Gbps

622Mbps155Mbps

SuperJanet4, June 2002 20Gbps

2.5Gbps


Access Grid Nodes

Technology Developed by Rick Stevens’ group at Argonne National Laboratory

Access Grid will enable informal and formal group to group collaboration

Distributed lectures and seminarsVirtual meetingsComplex distributed grid demos

Uses MBONE and MultiCast Internet Technologies

Access Grid


Grid Middleware R&D£16M funding available for industrial collaborative projects£11M allocated to Centres projects plus £5M for ‘Open Call’ projects- approved £0.5M ‘Centre’ project with Imperial College Sun Centre of ExcellenceSet up two Task Forces- Database Task Force (Chaired by Norman Paton from Manchester Centre)- Architecture Task Force (Chaired by Malcolm Atkinson, Director of NeSC)


Equator: Technological innovation in physical and digital life

AKT: Advanced Knowledge Technologies

DIRC: Dependability of Computer-Based Systems

MIAS: From Medical Images and Signals to Clinical Information

IRC ‘Grand Challenge’ Project IRC ‘Grand Challenge’ Project


e-Healthcare Grand Challenge e-Healthcare Grand Challenge

Funding £0.5M projects to give Grid dimension to these IRCsFunding £2M Joint IRC projects with MIAS on e-Healthcare application

Example: Breast cancer surgery – normalization of mammography and

ultrasound scans- FE modelling of breast tissue Deliver useful clinical information to

surgeon ensuring privacy and security


UK e-Science Projects

£75M for e-Science application ‘pilots’- spans all sciences and engineeringParticle Physics and Astronomy (PPARC)- £20M GridPP and £6M AstroGridEngineering and Physical Sciences (EPSRC)- funding 6 projects at around £3M eachBiology, Medical and Environmental Science- projects with total value of £20M will be announced soon


Particle Physics and Astronomy e-Science Projects

GridPPlinks to EU DataGrid, CERN LHC Computing Project, US GriPhyN and PPDataGrid Projects, and iVDGL Global Grid Project

AstroGridlinks to EU AVO and US NVO projects


Comb-e-Chem:Structure-Property Mapping

Southampton, Bristol, Roche, Pfizer, IBM

DAME: Distributed Aircraft Maintenance Environment

York, Oxford, Sheffield, Leeds, Rolls Royce

Reality Grid: A Tool for Investigating Condensed Matter and Materials

QMW, Manchester, Edinburgh, IC, Loughborough, Oxford, Schlumberger, …

EPSRC e-Science Projects (1)


EPSRC e-Science Projects (2)

My Grid: Personalised Extensible Environments for Data Intensive in silico Experiments in Biology

Manchester, EBI, Southampton, Nottingham, Newcastle, Sheffield, GSK, Astra-Zeneca, IBM, Sun

GEODISE: Grid Enabled Optimisation and Design Search for Engineering

Southampton, Oxford, Manchester, BAE, Rolls Royce

Discovery Net: High Throughput Sensing Applications

Imperial College, Infosense, …


Comb-e-ChemStructure-Property MappingGoal is to integrate structure and property data sources within knowledge environment to find new chemical compounds with desirable properties- Accumulate, integrate and model extensive range of primary data from combinatorial methods- Support for provenance and automation including multimedia and metadataSouthampton, Bristol, Cambridge Crystallographic Data Centre, Roche Discovery, Pfizer, IBM


MyGrid e-Science Workbench

Goal is to develop ‘workbench’ to support:Experimental process of data accumulationUse of community informationScientific collaboration

Provide facilities for resource selection, data management and process enactmentBioinformatics applications

Functional genomics, pattern database annotation

Manchester, EBI, Newcastle,Nottingham, Sheffield, SouthamptonGSK, AstraZeneca, Merck, IBM, Sun, ...


e-Science DemonstratorsDynamic Brain AtlasBiodiversityChemical StructuresMouse GenesRobotic AstronomyCollaborative Visualisation Climateprediction.comMedical Imaging/VR


Contents

What is e-Science?What do we expect from the Grid?


NeSC’s Role & Structure

The Road ahead

NeSC’s context

NeSC

eSIGSC

Application Pilots IRCs …e-Science Centrese-Scientists, Grid users, Grid services & Grid Developers

UK Core Directorate Global Grid Forum …

CS Research

TAGDBTF ATF

GNT

Coordination

NeSC’s Roles

Stimulation of Grid & e-Science ActivityUsers, developers, researchersEducation, Training, SupportThink Tank & Research

Coordination of Grid & e-Science ActivityRegional Centres, Task Forces, Pilots & IRCsTechnical and Managerial ForaSupport for training, travel, participation

Developing a High-Profile e-Science Institute

MeetingsVisiting ResearchersInternational Collaboration

Regional SupportPortfolio of Industrial Research Projects

NeSC — The TeamDirector

Malcolm Atkinson (Universities of Glasgow & Edinburgh)

Deputy Director Arthur Trew (Director EPCC)

Commercial Director Mark Parsons (EPCC)

Regional DirectorStuart Anderson (Edinburgh Informatics)

Chairman Richard Kenway (Edinburgh Physics & Astronomy)

Initial Board MembersMuffy Calder (Glasgow Computing Science)Tony Doyle (Glasgow Physics & Astronomy)

Centre ManagerAnna Kenway

Conference ManagerAndrea Grainger

e-Science Institute

The Story so FarAugust & September

3 workshops week 1: DF1, GUM1 & DBAG1 HEC2 and the Grid preGGF3 & DF2

October Steve Tuecke Globus tutorial (oversubscribed) 4-day workshop Getting Going with Globus (G3)

– Reports on DataGrid & GridPP experience Biologist Grid Users’ Meeting 1 (BiGUM1)

November GridPP Configuration management

December Architecture & Strategy with Ian Foster et al. AstroGrid DIRC meeting

625 participants, 107 organisations, so far

eSI Highlights cont.2002

January Regional meeting Steve Tuecke et al. 4 day Globus Developers’ Workshop Pilot project workshop Grid Portals & Problem Solving Environments Workshop

February — closed for renovationMarch

Protein folding Workshop 14th to 17th IBM sponsor

April XML, XML Schema, Web Services Tutorials Getting OGSA Going Workshop Managing Grid Software Projects Advanced Tutorials Digital Libraries, Librarians, Museums and the Grid

May Mind and Brain Workshop

eSI continued

21st to 26th July 2002GGF5 & HPDC 11 EICCAugust Research Festival ?

14th to 16th April 2003 Dependability

Suggestions Please

e-Science InstituteWelcomes suggestions and organisersAny topic related to e-Science

How your subject may use e-ScienceHow your technology may benefit e-Science

Any formatTutorial, advanced tutorial, workshop, scientific meeting

We can give travel, organisation, accommodation supportThis building renovated!

Mail [email protected]

Contents

What is e-Science?What do we expect from the Grid?


NeSC’s Role & Structure

The Road ahead

Where to Concentrate

International & Industrial CollaborationIdeas, experiments, software, standards

Integrating Data across the GridData growth demands new methodsData ownership expects respect & securityData is hard to scan — indexing & queryData is hard to move — query & move codeHuman attention is scarce but essential

Machine-assisted annotation, provenance, archiving Machine-assisted data mining Machine-assisted ontology construction & integration

Human-factors must drive designs

Dynamic, Dependable and Virtual FabricImproved Programming Models

For more Information

Ask me

www.nesc.ac.uk

[email protected]

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