1. Welcome Malcolm Atkinson Director www.nesc.ac.uk 28 th 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. Staff costs - Grid Resources funded separately EPSRC Breakdown UK e-Science Budget (2001-2006) Source: Science Budget 2003/4 – 2005/6, DTI(OST) Total: £213M + Industrial Contributions

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

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

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 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, … Technical Experts

11. 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 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 Domain Experts

12. GW GT3.2 Improved robustness, scalability, performance, usability 3.2 March 4.0  Q2 4.0 Q3 4.2 Q2 ‘05 Numerous new WSRF-based services GT4.2 GT4.0 WSRF; some new functionality; further usability, performance enhancements 2004 2005 Not waiting for finalisation of WSRF specs. Use as submitted GT & WSRF Timeline OASISGGF10interopTC 1 techPre

13. Components in GT 3.0 GSI WS-Security Security WS Core Resource Management Data Management RFT (OGSI) RLS WU GridFTP JAVA WS Core (OGSI) OGSI C Bindings Information Services MDS2 WS-Index (OGSI) Pre-WS GRAM WS GRAM (OGSI)

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

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

16. 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 bed contribute components Thanks to Miron Livny

17. 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

18. 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? …

19. Database Growth PDB Content Growth

20. 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. Data Capture 3D Reconstruction Data Mapping Analysis

21. 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.

22. 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.

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

24. 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.

25. 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