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Welcome Malcolm Atkinson Director nesc.ac.uk 28 th May 2004

Welcome Malcolm Atkinson Director www.nesc.ac.uk 28 th May 2004. What is e-Science?. Invention and exploitation of advanced computational methods to generate, curate and analyse research data From experiments, observations and simulations

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Welcome Malcolm Atkinson Director nesc.ac.uk 28 th May 2004

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  1. WelcomeMalcolm AtkinsonDirectorwww.nesc.ac.uk28th May 2004

  2. What is e-Science? • Invention and exploitation of advanced computational methods • to generate, curate and analyse research data • From experiments, observations and simulations • Quality management, preservation and reliable evidence • to develop and explore models and simulations • Computation and data at extreme scales • Trustworthy, economic, timely and relevant results • to enable dynamic distributed virtual organisations • Facilitating collaboration with information and resource sharing • Security, reliability, accountability, manageability and agility

  3. The Primary Requirement … Enabling People to Work Together on Challenging Projects: Science, Engineering & Medicine

  4. EPSRC Breakdown + Industrial Contributions UK e-Science Budget (2001-2006) Total: £213M Staff costs - Grid Resources funded separately Source: Science Budget 2003/4 – 2005/6, DTI(OST)

  5. e-Science Institute Globus Alliance Grid Operations Centre Digital Curation Centre ? Open Middleware Infrastructure Institute EGEE The e-Science Centres CeSC (Cambridge)

  6. 1600 x CPU AIX 512 x CPU Irix HPC(x) 20 x CPU 18TB Disk Linux 64 x CPU 4TB Disk Linux The e-ScienceGrid Engineering Task Force (Contributions from e-Science Centres) Grid Support Centre / Grid Operations Centre OGSA Test Grid projects CeSC (Cambridge)

  7. Fundamental & Growing Assets • Understanding of Processes & Requirements • International and Multi-disciplinary Skill base • Experience composing & adapting existing technologies • and of building new components • Experience Supporting Developers and Users • Experience Establishing Virtual Organisations across Enterprise boundaries Embedded in People & Teams, Growing – they need nurture

  8. Relative Importance • What envelopes you put your messages in • How they are delivered • Infrastructure to organise a common technical platform – the foundations of communication

  9. Relative Importance • What envelopes you put your messages in • How they are delivered • Infrastructure to organise a common technical platform – the foundations of communication • What information you send in your messages • Their patterns of Use - sequences that mean something • Their Contents • The Grammar and Vocabulary of Communication • Agreed Interpretations

  10. Relative Importance Technical Experts • What envelopes you put your messages in • How they are delivered • Infrastructure to organise a common technical platform – the foundations of communication • What information you send in your messages • Their patterns of Use - sequences that mean something • Their Contents • The Grammar and Vocabulary of Communication • Agreed Interpretations • What you do when you get a message • The Application Code you Execute • The Middleware Services • Security, Privacy, Authorisation, Accounting, Registries, Brokers, … • Integration Services • Multi-site Hierarchical Scheduling, Data Access & Integration, … • Portals, Workflow Systems, Virtual Data, Semantic Grids • Tools to support Application Developers, Users & Operations • Incremental deployment tools, diagnostic aids, performance monitoring, …

  11. Relative Importance Domain Experts • What envelopes you put your messages in • How they are delivered • Infrastructure to organise a common technical platform – the foundations of communication • What information you send in your messages • Their patterns of Use - sequences that mean something • Their Contents • The Grammar and Vocabulary of Communication • Agreed Interpretations • What you do when you get a message • The Application Code you Execute • The Middleware Services • Security, Privacy, Authorisation, Accounting, Registries, Brokers, … • Integration Services • Multi-site Hierarchical Scheduling, Data Access & Integration, … • Portals, Workflow Systems, Virtual Data, Semantic Grids • Tools to support Application Developers, Users & Operations • Creative Actions and Judgements of Researchers, Designers & Clinicians • Data, Models & Analyses • In Silico Experiments, Design, Diagnosis & Planning • Creating the Scientific Record

  12. techPre interop GGF10 OASIS GW TC1 • Improved robustness, scalability, performance, • usability GT3.2 4.0 b Q2 4.0 Q3 3.2 March GT4.0 • WSRF; some new functionality; further usability, performance enhancements 4.2 Q2 ‘05 GT4.2 Numerous new WSRF-based services GT & WSRF Timeline 2004 2005 Not waiting for finalisation of WSRF specs. Use as submitted

  13. WU GridFTP JAVA WS Core (OGSI) Pre-WS GRAM MDS2 GSI WS GRAM (OGSI) RFT (OGSI) OGSI C Bindings WS-Index (OGSI) WS-Security RLS OGSI Python Bindings (contributed) CAS (OGSI) OGSA-DAI SimpleCA pyGlobus (contributed) XIO Security Data Management Resource Management Information Services WS Core Components in GT 3.2

  14. New GridFTP JAVA WS Core (WSRF) Pre-WS GRAM MDS2 GSI RFT (WSRF) C WS Core(WSRF) WS-GRAM (WSRF) WS-Index (WSRF) WS-Security CSF (contribution) RLS CAS (WSRF) OGSA-DAI SimpleCA pyGlobus (contributed) Authz Framework XIO Security Data Management Resource Management Information Services WS Core Planned Components in GT 4.0

  15. Importance of collaboration: VDT • A highly successful collaborative effort • VDT Working Group • VDS (Chimera/Pegasus) team • Provides the “V” in VDT • Condor Team • Globus Alliance • NMI Build and Test team • EDG/LCG/EGEE • Middleware, testing, patches, feedback … • PPDG • Hardening and testing • Pacman • Provides easy installation capability • Currently Pacman 2, moving to Pacman 3 soon Used by many projects Systematic testing Rich integration of components The UK should be part of this – exploit test bedcontribute components Thanks to Miron Livny

  16. Some bioinformatics sites • http://www.ntrac.org.uk/NetworkCentres/Edinburgh/Edinburgh.asp • http://www.gti.ed.ac.uk/ • Linking genomic and proteomic data • http://genex.hgu.mrc.ac.uk/ • Interesting atlas for organising collections of gene expression data

  17. Biology & Medicine • Extensive Research Community • >1000 at Glasgow University • Extensive Applications • Many people care about them • Health, Food, Environment • Interacts with virtually every discipline • Physics, Chemistry, Nanoengineering, … • 450 Databases relevant to bioinformatics • Heterogeneity, Interdependence, Complexity, Change, … • Wonderful Scientific Questions • How does a cell work? • How does a brain work? • How does an organism develop? • Why is the biosphere so stable? • What happens to the biosphere when the earth warms up? • …

  18. Database Growth PDB Content Growth

  19. Data Capture 3D Reconstruction Data Mapping Analysis Biomedical research is knowledge and data intensive: For example experiments in developmental genetics could involve large volume data capture, 3D reconstruction, data mapping for quantitative & comparative analysis, data mining, modeling and simulation.

  20. 3-Channel fluorescent imaging: 12 day mouse embryo Green - developing nervous tissue Blue - gut and other organs Red - ventricles of the heart Access to high-performance computing enables the data to be reviewed before the specimen is removed from the scanner - important for fragile specimens and weak decaying signals.

  21. LacZ expressing cells (blue) in the developing mouse embryo brain. The surface of the neural ventricle (white) is shown for orientation. Access via the Grid to computing resources allows high resolution images to be captured in any laboratory. The Grid enables centralisation of resource with a corresponding expertise critical-mass.

  22. Behavioural and genetic responses to gravity: Flies in Space J. Douglas Armstrong

  23. Behavioural and genetic responses to gravity • In flies, expression levels of 208 genes change in response to changes in gravity. • About 70 mutant strains respond abnormally to gravity. • The goal is to induce the relevant gene networks and understand how gravity affects them. • It is inappropriate to assume these networks have a strictly linear response.

  24. Where Next for e-Infrastructure • Put people and teams first • The creative force • The repository of Experience, Skills and Knowledge • Focus on Major Priorities • Developing well-defined Flexible Agreements • Embraced as standards • High-level Software Investment • Applications & Requirements led • Explore & Evolve Common & Shared Infrastructure • Recognise and respond to differences • Celebrate and support commonalities

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