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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

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

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

slide4

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

layered architecture
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

integrated experiments
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
x ray microtomography
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
lusi firsts
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.