the hartree centre - university of warwick · commercial software providers (accelrys, ansys/...

The Hartree Centre

An International Centre for Computational Science and Engineering

Positioning the UK to take a World Leading Role

Research Councils

UK GovernmentDIUS

Office of Science & Innovation

EPSRCAHRC NERCSTFC BBSRC MRCESRC

Daresbury Laboratory

Rutherford Appleton Laboratory

Computational Science & Engineering Department

The Hartree Centre – An International Centre of Excellence in CSE

Supports large scale experimental facilities and centres of technical excellence for the UK Research Community

Neutron sourcesLasers/ light source scienceHPC, CSE and e-scienceEngineering, Instrumentation, AcceleratorsFunds particle physics and astronomy research

Formed from the merger of CCLRC and PPARC in 2007

Science and Technology Facilities Council (STFC)


Vision: “To be the focus for the development, application and support of a vibrant world-leading UK research programme in CSE”

Mission: “Ensuring that UK researchers benefit from the best computational methods and techniques”

Computational Science and Engineering Department (CSED) I


Major funded activitiesResearch, Applications development and support – CCPs and HEC ConsortiaCompute and data facilities and services – HPCx80 staff - £7M pa turnover

Major science themes and capabilitiesAtomic and Molecular PhysicsBioscience - gone from zero to a 20% activity in 5 yearsCondensed matter physics and materialsComputational chemistry - quantum, classical and coupled simulationsEngineering - fluid dynamics, microfluidics, bio-fluidsEnvironmental sciences – minerals, materials damage, coastal modellingNumerical analysis, software engineering and applied e-science

CSED II


The CCPs I

Bring together leading theoretical and experimental research groups in thematic areas

Tackle large-scale scientific software development, maintenance and distribution projects

The Hartree Centre – A International Centre of Excellence in CSE


The CCPs II

CCP1 – Electronic structure of molecules

CCP2 – Continuum states of atoms and molecules

CCP3 – Computational studies of surfaces

CCP4 – Protein crystallography

CCP5 – Computer simulations of condensed phases

CCP6 – Molecular quantum dynamics

CCP9 – Electronic structure of solids

CCP12 – High performance computing in engineering

CCP14 – Powder diffraction

CCPN – NMR spectroscopy

CCPB – Biomolecular simulation

CCPP – Plasma Physics

The Background I

Simulation and modelling can play a key role in all areas of science

UK has world class expertise in Computational Science and Engineering (CSE)

Fragmented – needs a national focus and Centre of Excellence for critical mass


The Background II

Campus development at Daresbury and Harwell –partnering academia, industry & STFC

CSED supports a world class activity in applications and HPC

STFC investment in GatewayTechnologyCentres (GTCs)

The Hartree Centre



GTCs and Science Directions

Biosciences and Health Care

Energy Technology

Climate Change and Environment

Global Threats to Security

Nanoscience and Nanotechnology

Digital Economy

Hartree

Centre

Imaging

Advanced M

aterials

ESA Space Science

Detectors

Hartree Centre Mission Statement

“The Hartree Centre at the Daresbury Science and Innovation Campus will be a new kind of computational sciences institute for the UK.

It will bring together academic, government and industry communities and focus on multi-disciplinary, multi-scale, efficient and effective computation.

The goal is to provide a step-change in modelling capabilities for strategic themes including energy, life sciences, the environment and materials”


Douglas Hartree

Douglas Rayner HartreePhD, FRS

• 27th March 1897 – 12th February 1958• English mathematician and physicist• St John's College, Cambridge• Numerical analysis & its application to atomic physics• Beyer Chair of Applied Mathematics at the University of

Manchester (1929-1937)• Hartree-Fock approach to atomic structure calculations


Science Themes

EnergyEnvironmentFunctional MaterialsLife Sciences


Delivering grand challenge solutions with world-leading partners

The Challenge -Integrative Science


ContinuumFE, CFD,…Kinetics of Surface

species populations

m

fs

ns

μs

ms

s

MesoscaleDPD, CG, LBM, Kinetic MC

NanoScaleClassical

MD

QuantumDFT, CCSD(T)

μ-Fluidics

nm μm mmÅ1 103 10241012 1021108Atoms :



Gas FlowsKinetics of Surface

species populations

nm μm mm m

fs

ns

μs

ms

s

Å

Kinetics of surface speciespopulations

Diffusion, aggregation

CatalyticChemistry Example - Fuel Cell Modelling



ContinuumCCP12Kinetics of Surface

species populations

m

fs

ns

μs

ms

s

MesoscaleCCP5, 12

NanoScaleCCP5

QuantumCCP1,2,3,9

nm μm mmÅ

Example - Fuel Cell Modelling

Integrating Capabilities


CollaborativeEnvironmentTraining

Software Engineering

Theory &Algorithms

ScienceGrand

Challenge Projects

Code Development

ScienceExpertise

ComputeResources

InternationalLinks

Step changesolution!

Grand Challenge Projects I

Projects will:Bring together leading CSE groupsDevelop next generation theory, algorithms and

codesRequire significant computational resourcesBe internationally leadingGenerate long-term collaborationsBe aligned with Government and STFC science

strategy


Energy

Predictive combustion Whole device modelling of fuel cellsHydrogen storagePhotovoltaicsBiofuel processesNuclear fuels and waste containmentHiPER – fast ignition route to fusion


Environment

High-resolution long-term climate ensemblesQuantifying climate variability and probability of extreme eventsGlobal coastal & shelf sea modellingWhole basin arctic simulation


Functional Materials

Predicting phase diagrams of complex materialsUnderstanding catalystsCharacterisation of nanostructuresDeveloping new spin devicesMolecular electronics materialsSuperconducting materials


Life Sciences

Whole Cell Modelling – SimCellIntegrated atomistic/CG models:

- mitochondria, plant cell walls etcDevelopment of ‘continuum’ cell models for use in SimOrg

Whole Organism Modelling – SimOrgDevelopment of models of tissues, organs, systems and organisms


‘Front Cover of Nature’ quality and impactDeliver step change in modellingLead to significant KE opportunitiesSmall number of projects (3-6) at any time

Grand Challenge Projects II


Technology Challenges:Realising the Potential

Scalable algorithms Management of memory hierarchy Fault tolerant computing Data management and visualization Performance analysis Software engineering


Delivering

Major targeted scientific advancesWorld-leading software developmentsA purpose built collaborative CSE environmentEducation and trainingStep change in knowledge exchange through the

DL Campus


A REAL not a Virtual Institute


Located at Daresbury Science and Innovation Campus (DSIC)

Maximise Knowledge ExchangeMaximise Economic Impact

Philosophy

Centre is neither “more of the same” nor only for KE – Project based approach to targeted scientific advances

• Core staff largely STFC, so programs must be in line with STFC strategy

• Centre must demonstrate industrial and external engagement, KE plans

The Hartree Centre – A International Centre of Excellence in CSE

Industrial Outreach - Science-led


Industrially and commercially relevantSkills - Training, ConsultancyFacilities - Computer systems, Machine room, Training suiteCo-exploitation – licensing, spin-outs, JVs Research and development projects, grants, consortia, thematic services

Range of partnersBlue chip vendor discussions (IBM, Cray, Intel, Microsoft, …)System Integrators (OCF, Clustervision, ..)Commercial software providers (Accelrys, Ansys/ Fluent, AspenTech,..)Industrial end-users (Gov Labs, Waters, Thales, AZ, BP Chemicals, DSIC, ..)

Partner with Universities and Industry to growJoint appointment of staffSecondment and sabbaticalsJoint hardware procurementCollaboration with facilities

Working with the Universities, Industry

& Facilities


Training


The Hartree Centre will provide training in Theory, CSE and HPC:– Postgraduate students in liaison with DTCs– Industrial scientists to exploit CSE and HPC– STFC facilities scientists

The Centre will host international training schools and conferencesThe Centre will promote awareness of CSE through seminars for schools and the public


International Activities

International aspects are central to the vision. The Centre plans:

to attract the best computational researchers in the world to the UK as visitors

to forge active collaborative partnerships with key overseas institutions

to participate in and lead relevant international initiatives and networks

to use all these activities to leverage international business development and knowledge exchange.

Infrastructure

A CSE centre with 150+ staff and visitorsAttractive working environmentLarge scale compute resourceRecurrent circa £16 Million paCapital costs circa £50 Million



National HPC

Complementary to National & University HPC centres:Multiscale and petascale mission-led applications in strategic areas

of science importance to STFC Long-term collaborations in software developmentIntegration of science and technical skills from national and

international groups into project teams at centre for extended periods of time

Small number of projects with access to large-scale compute resources for significant periods of time

Strong Knowledge Exchange agendaSeparate and independent funding of software development and

compute resources

Current Status IOn 14th July DIUS announced £397 million funding for world leading research facilities

“The approved projects include: £50 million for a new computational sciences centre at the Daresbury Science and Innovation Campus”COI Ref 163341P

http://nds.coi.gov.uk/Content/Detail.asp?ReleaseID=373716&NewsAreaID=2


Current Status II

LFCF will enable us to build the Hartree Centre –operational 2 years from final approvalBid to STFC for core funding for:Code development grants line Recurrent costs for Hartree Centre – additional staff salaries

Complemented by bids into other funding agencies for specific science projects– Project development through consortia – 10 planning workshops


Current Status III• Correlated Systems 13-14th July 2008, Manchester

• Materials 17th July 2008, Imperial College London

• Computational Challenges in the Environmental Sciences 14-15th July 2008, DL

• Extreme Engineering - Opportunities using Petaflop Computing 16-17th July 2008, DL

• Exploitation of Petascale HPC Systems 22-23rd July 2008, Manchester University

• High Performance Statistical Computing 24th July 2008, Manchester University

• Towards the Virtual Cell 5-6th August 2008, Cosener’s House

•Theory and the Facilities 20th August 2008, Rutherford Appleton Laboratory

• Research Challengers in Applied Computing Science TBC

• Modelling the Human Physiome TBC


TimetableFormation of project teams April 2008Science workshops July 2008Earmarked funding 14th July 2008Outline business case July 2008Detailed business case April 2009Public launch of first GTCs July 2009Review of progress 2010Operational Hartree Centre 2011


External Views

In early 2008, the World Technology Evaluation Centre Panel on Simulation-Based Engineering and Science commented:"The ambitious scope of the plans at Daresbury for the HartreeCentre…is an indication of the great strategic value placed on the future role of [Simulation-Based Engineering and Science]. If this proposal moves forward, given the track record of achievements, the Hartree Centre is likely to become a magnet for global collaborations, including [Simulation-Based Engineering and Science] researchers from the United States"


The Hartree Centre Will Deliver a World Class UK Research Institute Capable of Partnering

with Major US and International Labs

A Step Change in the UK’s CSE and KE Capabilities

The Hartree Centre


Optional Slides Follow – insert if needed

Skills- Access to broad and deep skills of CSED staff- Develop code for new/ existing CSE and HPC applications- Porting and optimisation, procurement support, hosting of kit, …- Access to STFC technology

Joint Funding Opportunities- Collaborators, joint applicants for funding, RCs, TSB, Europe, NWDA, ..- Sabbaticals and also shorter term placements related to specific objectives- Access to national/ international collaborators and projects

Training- Joint supervisors, as teachers, examiners …- Development of computational science courses- Training programmes

Knowledge Exchange- CSE/ HPC marketing activities – facilities, codes and solutions- Environment for HPC/ CSE spin-out activities- Development of new industrial Consortia


Working with the Universities, Industry

& Facilities

Working with Facilities

Government Grand Challenges will draw heavily on input from Facilities. Modelling and simulation can be a key role in the interpretation of that data




ContinuumFE, CFD,…Kinetics of Surface

species populations

m

fs

ns

μs

ms

s

MesoscaleDPD, CG, LBM, Kinetic MC

NanoScaleClassical

MD

QuantumDFT, CCSD(T)

nm μm mmÅ1 103 10241012 1021108Atoms :



Gas FlowsKinetics of Surface

species populations

nm μm mm m

fs

ns

μs

ms

s

Å

Kinetics of surface speciespopulations

Diffusion, aggregation

CatalyticChemistry Example - Fuel Cell Modelling



ContinuumCCP12Kinetics of Surface

species populations

m

fs

ns

μs

ms

s

MesoscaleCCP5, 12

NanoScaleCCP5

QuantumCCP1,2,3,9

nm μm mmÅ

Example - Fuel Cell Modelling

Biological Systems


Rigidity and strengthKinetics of Surface

species populations

nm μm mm m

fs

ns

μs

ms

s

Å

Cytoplasm and cell contentscross-linking

etcCell wall structure

Enzyme active site chemistry Example – Plant Cells

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