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eScience in the North West

eScience in the North West. Mr W T Hewitt Dr J Brooke Manchester Computing Professor C Goble Department of Computer Science. University of Manchester Administrative computing, academic computing, telecoms UK Academia Supercomputing (CSAR) Information & data services (MIMAS)

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eScience in the North West

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  1. eScience in the North West Mr W T Hewitt Dr J Brooke Manchester Computing Professor C Goble Department of Computer Science

  2. University of Manchester Administrative computing, academic computing, telecoms UK Academia Supercomputing (CSAR) Information & data services (MIMAS) Major node in UK Academic Network Managing agent for Net NorthWest Used by HE, FE & RCs International MIMAS International AVS Centre Government, Commerce & Industry Supercomputing Networks and hosting IFL R&D Manchester Computing serves Manchester Computing Europe's premier university computer service

  3. MC Services • 250 staff • 10,000 computers on local area network • 25,000 University of Manchester users • Services used by ~ 200 HE Institution & >100 FE institutions, soon to be all for the NLN • Internationally – Beilstein CrossFire, COPAC, Psigate Manchester Computing Europe's premier university computer service

  4. Networking • Lead site for • G-MING • Network NorthWest(Cumbria to Keele) • JANET • SuperJANET • SJ4 • Own dial-up service • 3,000 subscribers Manchester Computing Europe's premier university computer service

  5. Manchester Computing Europe's premier university computer service

  6. Manchester Computing Europe's premier university computer service

  7. Supercomputing • National HPC services continuously since 1972 • Flagship HPC Service for UK Academia & Commerce • University of Manchester • Computer Sciences Corporation • SGI • Local HPC Manchester Computing Europe's premier university computer service

  8. Supercomputers • MIMAS • Sun E6500 24 PE (MIMAS), E4500, E4000 (JSTOR) • CSAR • Cray T3E-1200E 816 PEs Origin3000 512 PEs • Origin2000 128 PEs • Fujitsu VPP300 8 PEs • SGI Intel IA-64 32 PEs Compaq 16 PEs • Manchester • IBM RS6000/SP 146 PEs • Beowolf cluster 204 Pentiums • Origin3000 16 PEs • Origin2000 : 44 PEs 8 PEs 16 PEs 40 PEs Manchester Computing Europe's premier university computer service

  9. eScience & GRID • Service • CSAR GRID • Local eScience • AccessGrid – First UK Site • UK Grid Support • Research: EU • EUROGRID and GRIP –EU Flagship projects • Research: NERC • GRID for Environmental Systems Diagnosis & Visualization • Research: EPSRC Testbeds • Reality Grid (QMW) MyGrid (Computer Science) • eScience Centre • ESNW (Computer Science/MC) Manchester Computing Europe's premier university computer service

  10. CSAR GRID • CSAR service includes diverse HPC architectures • Both Globus and Unicore installed on T3E and O3000. • Both have been used, Unicore for coupled model runs with IDRIS and FZ Juelich, Globus with the Cactus Wurm Demonstration at SC2001. • Also, through links with Jodrell Bank, we are interested in MetaComputing – have been involved in Demonstrations at SC99, SC2000, SC2001 Manchester Computing Europe's premier university computer service

  11. UK Grid Support Centre • CLRC, EPCC and Manchester • GRID Starter kit • Globus videos on our video server • On-going support Manchester Computing Europe's premier university computer service

  12. Bioinformatics & generic middleware specialisms http://www.esnw.ac.uk Manchester Computing Europe's premier university computer service

  13. MyGrid • Carole Goble, Manchester • Southampton, Newcastle, Nottingham, Sheffield, EBI • Information Grid • E-Scientists workbench Manchester Computing Europe's premier university computer service

  14. myGrid Summary • myGrid aims to develop infrastructure middleware for an e-Biologist’s workbench • The setting is bioinformatics but the results are intended to be generally applicable to e-Science • A mix of standard, vanguard and bleed edge technologies, advanced development and (some) research • Academic & commercial partnership • myGrid project is timely & reflects a community desire to “collaborate, or die” Manchester Computing Europe's premier university computer service

  15. User Directory Service Functionality Metadata Workflow Definition Repository Workflow Provenance Validation Ontological Definitions Ontological Reasoning Authentication Service Discovery Provenance Repository Notification Workflow Enactment Serialised Workflow Repository User Agent Workflow Personalisation Workflow Resolution Information Extraction User Repository Databases Distributed Queries Job Scheduling Resource Mgt myGrid Services

  16. AccessGrid • First UK Node • Used at • Euro-Par 2001 • SC2001 • CSAR User Steering Group • MBS will run course using it • Planning role out into service Manchester Computing Europe's premier university computer service

  17. Access Grid at Euro-Par 2001 Manchester Computing Europe's premier university computer service

  18. ANL, Chicago Access Grid at Euro-Par 2001 ARSC,Alaska Institute of Aeronautics, Beijing Juelich, Germany Manchester Computing ANL, Chicago Juelich, Germany Distributed PowerPoint Manchester Computing Europe's premier university computer service

  19. AccessGrid at SC2001 Solar Terrestrial Physics Workshop Teleradiology, Denver Manchester Computing Europe's premier university computer service

  20. Capability Computing & the Computational Grid Commercial-in-Confidence

  21. HEC Grid Strategy • Many uses of Grids: • data grids, information grids, knowledge grids, commercial grids. • CSAR strategy • concentrate on Grids for High End Computation. • Issues • architecture, complex job submission requirements, visualization and advanced networking. • Supports the running of capability jobs by removing all elements of the analysis that can be done on cheaper machines. • Aids the problem of data generation, interpretation and storage. Manchester Computing Europe's premier university computer service

  22. EU Projects • EuroGrid, first EU-funded Grid project • specifically focuses on large and complex modelling. • GRIP – interoperability of Unicore and Globus • major EU developers work with Globus development team. Manchester Computing Europe's premier university computer service

  23. A Case Study • Led by Peter Coveney, QMW • Manchester Computing & Centre for Novel Computing • Edinburgh, Imperial, Loughborough, Oxford • CfS, SGI, AVS Inc, Schlumberger, FECIT • In current sub terascale computing environments the ability to generate data outstrips our ability to understand it by several orders of magnitude • Simulation time: days • Analysis time: months • Current approach makes genuine terascale computing impossible without new approach to simulation pipeline Manchester Computing Europe's premier university computer service

  24. RealityGrid Aim • Using grid technology to closely couple • high performance computing • high throughput experiment and • Visualization • RealityGrid will move the bottleneck out of the hardware and back into the human mind. Manchester Computing Europe's premier university computer service

  25. Generic nature of RealityGrid • Computational steering will be increasingly used in all areas of computational investigation of complex behaviour. • Issues of steering, visualization, incorporation of experimental data common across all applications. • RealityGrid infrastructure will generically address these issues • RealityGrid will initially be implemented in a particular domain: condensed matter and materials modelling and experiment. • Immediate extensions to eBioscience and eClimate. Manchester Computing Europe's premier university computer service

  26. Parameter Searching • High performance simulation often produces small numbers of “anecdotal” simulation results • Complex problems require systematic investigation • e.g. influence of surfactant additives on oil extraction flows • Systematic investigation optimised by steering P. J. Love, J.-B. Maillet, P. V. Coveney, Submitted to Phys. Rev. E. Manchester Computing Europe's premier university computer service

  27. X-ray Microtomography • Simulation, visualization and data gathering coupled via RealityGrid • Expensive synchrotron beam time resources optimally used to obtain sufficient resolution for simulation • Local testbed providing grid enablement model for European synchrotron facility Manchester Computing Europe's premier university computer service

  28. Visual steering pipeline on Grid CodeOptimisation Parallel modules (Vipar) 1 Gbps Geometrical Transformation Physics Steering 0.001 Gbps 1 Gbps Graphics pipes Viewing and steering Rendering (AVS/MPE) VizServer Manchester Computing Europe's premier university computer service

  29. E-Science Framework Visual Programming Environment Verification, Optimisation & Scheduling meta meta meta meta Code Code Code Code Performance feedback through GrADS & APART into meta-data GlobusExecution Environment Distributed Component Repository Meta-data: Software interface and component performance Manchester Computing Europe's premier university computer service

  30. Visualization • Model-dependent statistical analysis and ex post facto snapshot visualization currently standard tools. • Real time visualization: key to understanding complex systems • Understanding of complexity and dynamics enables construction of statistical models with firm underpinning • Visualization maximally utilises wetware of cerebellum: evolved over millions of years to visually analyse 3D data Manchester Computing Europe's premier university computer service

  31. Data reduction for visualization • High energy particle collides with a grain boundary in iron • Millions of atoms • Only interstitial atoms and defects are displayed • Reduced visualization overhead allows larger simulations Manchester Computing Europe's premier university computer service

  32. Computational Steering • RealityGrid members have identified key areas where generic steering techniques can have a significant impact • Dynamic simulations can benefit from real time control of simulation environment, e.g. interactions, temperature, external forces. • Simulation methods contain algorithmic or physical parameters which require tuning to obtain optimal performance. • Numerical feedback for on-the-fly tuning not competitive for most complex systems. Manchester Computing Europe's premier university computer service

  33. Dynamic control: Nanoindentation • Diamond tip indents silver substrate • Plastic deformation • Defect formation • Real time control of tip motion useful. Manchester Computing Europe's premier university computer service

  34. Reality Grid as Capability eScience • Molecular dynamics and mesoscale modelling • High throughput experiment and high performance visualization • Computational steering and spin-off of analysis tools from capability calculation • Terascale parallel computing Manchester Computing Europe's premier university computer service

  35. Capability eScience • Supports the optimised use of multi-terascale facilities • Monitoring & steering can reduce waste of resources • Interpretation of results becomes an increasingly important bottleneck. • Our extended use of the Access Grid allows genuine collaborative working with our major users. Manchester Computing Europe's premier university computer service

  36. Service Computer Scientist Why? • Business opportunity for University & CSAR • Sell spare cycles • Make access to HPC easier => more users • Integration with Experiments, more interactive use • Research opportunity for staff • Service & academic • Develops closer relationships • Bigger & Better Science Scientist Manchester Computing Europe's premier university computer service

  37. Why? • Personal • Its what’s kept me in a service environment • Departmental • Retain high calibre staff • Ensure service is at leading edge • Ensure services developed are what’s needed. • Ensure full support of the service from our academics • Institutional • Makes Manchester an Attractive place • Researchers need all the help they can get • North West Responsibilities Manchester Computing Europe's premier university computer service

  38. How to contact Us Mr W T Hewitt Manchester Visualization Centre University of Manchester Manchester M13 9PL United Kingdom +44 161 275 6095 +44 161 275 6800 (fax) w.t.hewitt@man.ac.uk http://www.man.ac.uk/MVC http://www.csar.cfs.ac.uk Manchester Computing Europe's premier university computer service

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