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RealityGrid

RealityGrid. Peter Coveney 1 and John Brooke 2 1. Centre for Computational Science, Department of Chemistry, Queen Mary, University of London 2. Manchester Research Centre for Computational Science, University of Manchester. The Problem. Simulation time: days . Analysis time: months

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RealityGrid

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  1. RealityGrid Peter Coveney1 and John Brooke2 1. Centre for Computational Science, Department of Chemistry, Queen Mary, University of London 2. Manchester Research Centre for Computational Science, University of Manchester

  2. The Problem • Simulation time: days. Analysis time: months • Ability to generate data outstrips our ability to understand it by several orders of magnitude

  3. 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.

  4. E-Science Framework Visual Programming Environment Verification, Optimisation & Scheduling meta meta meta meta Performance feedback through GrADS & APART into meta-data Code Code Code Code Globus Execution Environment Distributed Component Repository Meta-data: Software interface and component performance

  5. Layered Architecture Applications / Problem Solving Environments LUSI Portal Computational PSE Visualization & Steering Component Repository Application Toolkits MPICH-G DUROC GlobusView globusrun VIPAR Component Framework Grid Services GASS SRB MDS GSI GSI-FTP HBM GRAM Grid Fabric LSF NQE PBS MPI Tru64 UNICOS Linux Solaris IRIX Grid Resources Oxford EPCC Manchester Manchester Imperial College QM-LUSI/XMT Loughborough QM

  6. Integrated experiments • Scientific discovery can be enhanced by closely coupling computation and experiment • RealityGrid includes two such experimental components: • X-ray microtomography : produces 3D X-ray attenuation maps of specimens at a microscopic level • London University Search Instrument (LUSI) a materials combinatorial science laboratory for study of ceramic materials

  7. 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

  8. LUSI firsts • Almost all drug design is now done in a combinatorial manner • LUSI is the first instrument to apply this technique to materials science problems. • LUSI provides high volume experimental data directly to the high performance analysis tools enabled by the grid. • Grid enabling LUSI will allow researchers from other institutions to add to and mine from its unique database.

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