Date post: | 21-Jan-2016 |
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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
Code Code
meta meta
meta meta
Verification,Optimisation &
Scheduling
Visual ProgrammingEnvironment
Code Code
Distributed Component Repository
Globus ExecutionEnvironment
Meta-data: Software interface and component performance
Performance feedback
through GrADS & APART
into meta-data
Layered ArchitectureApplications / Problem Solving Environments
Grid Services
HBMGASS
Grid FabricLSF
MPI
NQE
Application ToolkitsGlobusView
Solaris
GSI-FTPMDS
Grid Resources
Linux
PBS
GSI GRAM
DUROCMPICH-G globusrun
Manchester Imperial College
EPCCOxford
QMLoughborough
Manchester
QM-LUSI/XMT
UNICOS IRIXTru64
SRB
LUSI Portal Component RepositoryVisualization & SteeringComputational PSE
Component FrameworkVIPAR
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.