Introducing the

Introducing the

Prof. Marta Kwiatkowska

Launched 7th May, 2003

www.MeSC.ac.uk

Overview The Midlands e-Science Centre

– Area of Excellence Modelling and Analysis of Large Complex Systems

– Applications focus, rather than Grid middleware– Hope to work with Grid middleware developers…

Partner institutions – University of Birmingham– University of Warwick, Centre for Scientific Computation– University of Coventry– University of Wolverhampton

Infrastructure and resources Projects Next steps

Complex systems

New field of science - study how parts of a system give rise to the collective behaviours, and how it interacts with its environment.

Social science, medicine, weather, engineering, economy, management...

Meeting the complexity challenge Why study and analyse?

– knowledge, discovery, prediction Sources of complexity

– millions of components– huge data sets – interaction, motion in space– unpredictability

Solutions– mathematical modelling– computational modelling, simulation– high-performance visualisation– collaboration

Delivery via e-Science– harness the power of global computer– answers in real-time

Model

Simulate

Predict

Control

Avoid disaster

The Midlands e-Science Centre

Virtual Centre– open, possible still to join

University of Birmingham– home Computer Science– Physics and Astronomy– Chemical Sciences– Biosciences– Engineering– Geography, Earth and Env. Sci.– Mathematics and Statistics– Medical School– Information Services

University of Warwick– Centre for Scientific Computing

University of Coventry University of Wolverhampton

MeSC objectives

Connect the Midlands– provide accessibility and connectivity for the Grid for the

Midlands region

Excellence in Complex Systems – focus on modelling of very large complex systems – act as source of relevant expertise for industry

Enable long-term research– numerical algorithms– simulation techniques for the Grid

Foster collaboration – different disciplines in science and engineering– academics and industry

Research at MeSC

Research themes– Simulation of evolving systems of interacting components– Large-scale Grid-enabled distributed simulation– Mathematical solutions of large complex systems– Data mining and large-scale visualisation

Hope to stimulate crossover of techniques– from evolutionary techniques to organisation management– from physics motion models to understanding mobile

processes– from concurrency formalisms to modelling particulate

processes – from algorithms research to bioinformatics– etc

People at MeSC

Management Board– Marta Kwiatkowska, CS, Director– Peter Watkins, Phys– Peter Knowles, Chem– Georgios Theodoropoulos, CS– Andrew Chan, Eng– John Owen, IS– Peter Taylor, CSC, Warwick– Keith Burnham, Eng, Coventry– Richard Hall, Eng, Wolverhampton

Technical/User Support– Paul Hatton, IS– Steve Jarvis, CS, Warwick– PDRA (offer made)

Many more existing/potential collaborators

Infrastructure

Networking– High-speed campus network, multi-million pound

investment (SRIF and University)– midMAN

Computing facilities– SRIF-2 funding, £200K, currently considering future strategy– About to purchase dedicated cluster for e-Science Centre– HPC facility at Birmingham, and various clusters

Access Grid Node – at Birmingham (2x), Warwick and Wolverhampton– for virtual meetings and and collaboration

VISTA – State-of-the-art visualisation centre

Visual and Spatial Technology Centre

Set up in partnership with HP £4M investment Association with several

industrial partners (AVS, CFX, Fakespace, etc)

Scientific visualisation– geodata, medical imaging

Information visualisation– knowledge discovery

Data representation– understanding complex data

Immersive environments

Image fusion of a

series of MRI

scans.

Part of the internal

structure of a

hydrogen atom.

www.vista.bham.ac.uk/index.htm

Complexity in… Hardware DesignMicroprocessorSize 7.5x3.5mmMillions of transistors on chip

Errors found after manufacture (cf Intel)

www.cs.bham.ac.uk/research/systems/, www.cs.bham.ac.uk/~gkt/Research/par-lard/

Research in Modelling and Analysis of Systems Group– distributed simulation to assess performance– automatic verification to ensure no design errors– also can find errors in software (security protocols, etc)– funding from EPSRC, DTI, QinetiQ, BT, EU

The Grid technology enables– larger models, faster analysis, improved reliability– reduced costs & time to manufacture

Complexity in… Social Science

Managing complex social scenarios– develop new ways of thinking about

social processes, modelling and complex organisations (e.g. hospitals)

– uses agent technology and evolutionary computation

– real-time disaster management response with the Grid

Research in Natural Computation Group – also includes neural networks,

evolvable hardware, self-organising systems, ...

– funding from EPSRC, EU, Advantage West Midlands, Marconi, Honda

Real situation

Model

Agent-based simulation

www.irit.fr/COSI/, www.cs.bham.ac.uk/research/NC/

Complexity in… the Human Genome

Paxillin

FilaminPS1

PS2

Notch 4

Profilin

Connexin

AdenosineA2B Receptor

IL-2

Integrin

CalmodulinCalcineurin

Components of a probabilistic model describing a lymphocyte in a chronic

inflammatory disease

Modelling of biology of immune response– large-scale genomics

– data mining, computationally intensive

– modelling physiology of the immune response

– understanding molecular basis

Research in ImmunoGenomics Group – gene expression profiling,

infection modelling

Cancer Research – childhood cancer

www.irit.fr/COSI/, www.cs.bham.ac.uk/research/NC/

Complexity in… Urban Pollution Control

www.ges.bham.ac.uk/research/physical/Atmospheric/atmospheric.htm, www.eng.bham.ac.uk/civil/

Difficult to model– air movement in street – effect of road dust

The Grid technology– better accuracy– feasibility of response

on regional/national scale

Research in Climate and Atmospheric Research and Wind Engineering Groups– various project concerning the effect of wind, turbulence, dispersion of particles,

etc– large eddy simulation– funding from NERC, EPSRC, industry

Concentration of pollutants in street lanes

Complexity in… Fluids and Flows

Modelling bubble formation– relevant for laser surgery,

bubble contrast agents in ultrasound imaging, underwater explosions, water waves, ship bow waves, etc

– computationally demanding, would benefit from the Grid

Research in Applied Mathematics Group – also detonation and flame

processes (Fuel Cells, to be displayed at Royal Society)

– cancer modelling– funding from EPSRC, Kodak,

Unilever, Nestle, Pilkingtons, etc Laser-generated bubble near boundary

www.mat.bham.ac.uk/research/applied/applied1.htm

Complexity in… Granular Substances

Modelling and Simulation (DEM) of Particulate Processes– discontinuous, composed of many millions of particles– particles interact in various ways– aim to calculate properties of substance: elasticity, texture,

feel– Grid technology needed because of sheer scale of models

Research in Chemical and Civil Engineering– funding from EPSRC, Cadbury, Unilever, BNFL

Pharmaceuticals,foods, powders,aerosols, soils, ...

www.eng.bham.ac.uk/chemical/

Colliding black holes (courtesy NCSA)

Complexity in… the Universe

Einstein’s Theory of General Relativity

Mass-energy produces space-time warpage

Black hole collisions, Supernovae, The Big Bang, ...

Gravitational waves are time dependent gravitational fields produced by the acceleration of masses.

Gravitational Waves and e-Science

Measure the stretch and squeeze of space with light beams, approx. 10-16 cm

Signals drastically dominated by noise

Extract signals from the noise while keeping up with the data flow (approx. a few Mb/sec)

Research in Gravitational Waves Group– partners in LIGO and LISA international scientific collaborations – funding from PPARC

Grid technology the only solution

www.sr.bham.ac.uk/research/gravity/, www.ligo.caltech.edu/, http://lisa.jpl.nasa.gov/

4km

LIGO - Livingston

Research examples: Warwick New methods for

quantum-chemical calculations (Chemistry/Maths)

Monte Carlo simulation of condensed matter (Physics/Statistics)

Analysis of turbulence simulations: distributed data visualisation via the Grid (Eng/Maths/Com-puter Science)

Studying molecular properties

of aromatic systems

with

DALTON.

Simulation of molecular structures

and

interactions.

http://qcwizards.warwick.ac.uk/~taylor/research.htm, www.phys.warwick.ac.uk/molecularsim/home.html

Research examples: Coventry

Control methods for improving annealing furnace

Control, optimisation

Industrial collaborators– Corus,

Jaguar, Rolls-Royce, TRW, Walsgrave Hospitals NHS Trust, etc

Funding from – EPSRC, DTI

and HEFCE

Research examples: Wolverhampton

Simulation of a new hip

and joint replacemen

t.

VR simulation of a prototype

gear

assembly.

Projects At Birmingham

– GridPP – LIGO & LISA (GW) and STAR (Nuclear Physics)– Grid-enabled distributed simulation and numerical solutions– COSI (Complexity in Social Sciences, EU)– BioSimGrid– Integrative Biology (cancer modelling, fluid dynamics)

– e-TUMOUR (EU FP6 IP)– Bioinformatics (Bioinformatics Regional Institute)– Randomised trials (Primary Care, national network)– Pollution modelling and control (Geography and Env. Science)

Projects continued… At Warwick

– PACE, Performance Analysis and Characterisation Environment

– Molecular modelling– Turbulence

At Coventry – Biomedical engineering – Industrial control, optimisation

At Wolverhampton – VR – Simulation for manufacturing, SMEs

Next steps Infrastructure improvements

– AGN rooms, dedicated cluster, etc

Application areas– medical applications– bioinformatics– pervasive e-Science? (sensor networks, mobile wearable

computing)– industrial solutions– etc

Collaborate and build on collaborations– with other e-Science centres– collaborate with e-Science ontology, workflow and

visualisation tool developers