The Hartree Centre
advertisement
The Hartree Centre An International Centre for Computational Science and Engineering Positioning the UK to take a World Leading Role Research Councils UK Government DIUS Office of Science & Innovation ESRC AHRC EPSRC Daresbury Laboratory STFC NERC BBSRC MRC Rutherford Appleton Laboratory Computational Science & Engineering Department The Hartree Centre – An International Centre of Excellence in CSE Science and Technology Facilities Council (STFC) Supports large scale experimental facilities and centres of technical excellence for the UK Research Community Neutron sources Lasers/ light source science HPC, CSE and e-science Engineering, Instrumentation, Accelerators Funds particle physics and astronomy research Formed from the merger of CCLRC and PPARC in 2007 The Hartree Centre – An International Centre of Excellence in CSE Computational Science and Engineering Department (CSED) I 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” The Hartree Centre – An International Centre of Excellence in CSE CSED II Major funded activities Research, Applications development and support – CCPs and HEC Consortia Compute and data facilities and services – HPCx 80 staff - £7M pa turnover Major science themes and capabilities Atomic and Molecular Physics Bioscience - gone from zero to a 20% activity in 5 years Condensed matter physics and materials Computational chemistry - quantum, classical and coupled simulations Engineering - fluid dynamics, microfluidics, bio-fluids Environmental sciences – minerals, materials damage, coastal modelling Numerical analysis, software engineering and applied e-science The Hartree Centre – An International Centre of Excellence in CSE 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 Hartree Centre – An International Centre of Excellence in CSE 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 Hartree Centre – An International Centre of Excellence in CSE 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 GatewayTechnology Centres (GTCs) The Hartree Centre The Hartree Centre – An International Centre of Excellence in CSE GTCs and Science Directions Energy Technology Climate Change and Environment Global Threats to Security Nanoscience and Nanotechnology Digital Economy The Hartree Centre – An International Centre of Excellence in CSE Detectors ESA Space Science Advanced Materials Imaging Hartree Centre Biosciences and Health Care 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” The Hartree Centre – An International Centre of Excellence in CSE Douglas Hartree Douglas Rayner Hartree PhD, 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 The Hartree Centre – An International Centre of Excellence in CSE Science Themes Delivering grand challenge solutions with world-leading partners Energy Environment Functional Materials Life Sciences The Hartree Centre – An International Centre of Excellence in CSE The Challenge Integrative Science s Continuum ms Mesoscale Kinetics of Surface DPD, CG, LBM, species Kinetic MC populations NanoScale μs ns fs FE, CFD,… μ-Fluidics Classical MD Quantum DFT, CCSD(T) Atoms : 1Å 103 nm 108 12 μm 10 21 mm 10 1024 The Hartree Centre – An International Centre of Excellence in CSE m The Challenge Integrative Science s Gas Flows ms surface Kinetics of Surface species species populations populations Diffusion, aggregation μs ns fs Catalytic Chemistry Å nm Example - Fuel Cell Modelling μm mm The Hartree Centre – An International Centre of Excellence in CSE m The Challenge Integrative Science s Continuum ms μs NanoScale ns fs CCP12 Kinetics of Surface Mesoscale species CCP5, 12 populations CCP5 Quantum Example - Fuel Cell Modelling CCP1,2,3,9 Å nm μm mm The Hartree Centre – An International Centre of Excellence in CSE m Integrating Capabilities International Links Code Development Software Engineering Step change solution! Compute Resources Science Grand Challenge Projects Training Collaborative Environment Science Expertise Theory & Algorithms The Hartree Centre – An International Centre of Excellence in CSE Grand Challenge Projects I Projects will: Bring together leading CSE groups Develop next generation theory, algorithms and codes Require significant computational resources Be internationally leading Generate long-term collaborations Be aligned with Government and STFC science strategy The Hartree Centre – An International Centre of Excellence in CSE Energy Predictive combustion Whole device modelling of fuel cells Hydrogen storage Photovoltaics Biofuel processes Nuclear fuels and waste containment HiPER – fast ignition route to fusion The Hartree Centre – An International Centre of Excellence in CSE Environment High-resolution long-term climate ensembles Quantifying climate variability and probability of extreme events Global coastal & shelf sea modelling Whole basin arctic simulation The Hartree Centre – An International Centre of Excellence in CSE Functional Materials Predicting phase diagrams of complex materials Understanding catalysts Characterisation of nanostructures Developing new spin devices Molecular electronics materials Superconducting materials The Hartree Centre – An International Centre of Excellence in CSE Life Sciences Whole Cell Modelling – SimCell Integrated atomistic/CG models: - mitochondria, plant cell walls etc Development of ‘continuum’ cell models for use in SimOrg Whole Organism Modelling – SimOrg Development of models of tissues, organs, systems and organisms The Hartree Centre – An International Centre of Excellence in CSE Grand Challenge Projects II ‘Front Cover of Nature’ quality and impact Deliver step change in modelling Lead to significant KE opportunities Small number of projects (3-6) at any time The Hartree Centre – An International Centre of Excellence in CSE Technology Challenges: Realising the Potential Scalable algorithms Management of memory hierarchy Fault tolerant computing Data management and visualization Performance analysis Software engineering The Hartree Centre – An International Centre of Excellence in CSE Delivering Major targeted scientific advances World-leading software developments A purpose built collaborative CSE environment Education and training Step change in knowledge exchange through the DL Campus The Hartree Centre – An International Centre of Excellence in CSE A REAL not a Virtual Institute Located at Daresbury Science and Innovation Campus (DSIC) Maximise Knowledge Exchange Maximise Economic Impact The Hartree Centre – An International Centre of Excellence in CSE 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 relevant Skills - Training, Consultancy Facilities - Computer systems, Machine room, Training suite Co-exploitation – licensing, spin-outs, JVs Research and development projects, grants, consortia, thematic services Range of partners Blue 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, ..) The Hartree Centre – An International Centre of Excellence in CSE Working with the Universities, Industry & Facilities Partner with Universities and Industry to grow Joint appointment of staff Secondment and sabbaticals Joint hardware procurement Collaboration with facilities The Hartree Centre – An International Centre of Excellence in CSE 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 conferences The Centre will promote awareness of CSE through seminars for schools and the public The Hartree Centre – An International Centre of Excellence in CSE 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. The Hartree Centre – An International Centre of Excellence in CSE Infrastructure A CSE centre with 150+ staff and visitors Attractive working environment Large scale compute resource Recurrent circa £16 Million pa Capital costs circa £50 Million The Hartree Centre – An International Centre of Excellence in CSE 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 development Integration 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 agenda Separate and independent funding of software development and compute resources The Hartree Centre – An International Centre of Excellence in CSE Current Status I On 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 The Hartree Centre – An International Centre of Excellence in CSE Current Status II LFCF will enable us to build the Hartree Centre – operational 2 years from final approval Bid 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 The Hartree Centre – An International Centre of Excellence in CSE 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 The Hartree Centre – An International Centre of Excellence in CSE Timetable Formation of project teams April 2008 Science workshops July 2008 Earmarked funding 14th July 2008 Outline business case July 2008 Detailed business case April 2009 Public launch of first GTCs July 2009 Review of progress 2010 Operational Hartree Centre 2011 The Hartree Centre – An International Centre of Excellence in CSE 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 Hartree Centre…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 – An International Centre of Excellence in CSE The Hartree Centre 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 – An International Centre of Excellence in CSE Optional Slides Follow – insert if needed Skills - Working with the Universities, Industry & Facilities 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 The Hartree Centre – An International Centre of Excellence in CSE 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 The Hartree Centre – An International Centre of Excellence in CSE The Challenge Integrative Science s Continuum ms Mesoscale Kinetics of Surface DPD, CG, LBM, species Kinetic MC populations NanoScale μs ns fs FE, CFD,… Classical MD Quantum DFT, CCSD(T) Atoms : 1Å 103 nm 108 12 μm 10 21 mm 10 1024 The Hartree Centre – An International Centre of Excellence in CSE m The Challenge Integrative Science s Gas Flows ms surface Kinetics of Surface species species populations populations Diffusion, aggregation μs ns fs Catalytic Chemistry Å nm Example - Fuel Cell Modelling μm mm The Hartree Centre – An International Centre of Excellence in CSE m The Challenge Integrative Science s Continuum ms μs NanoScale ns fs CCP12 Kinetics of Surface Mesoscale species CCP5, 12 populations CCP5 Quantum Example - Fuel Cell Modelling CCP1,2,3,9 Å nm μm mm The Hartree Centre – An International Centre of Excellence in CSE m Biological Systems s ms Cytoplasm and Kinetics of Surface cell contents species cross-linking populations etc Cell wall structure μs ns fs Enzyme active site chemistry Å nm Rigidity and strength Example – Plant Cells μm mm The Hartree Centre – An International Centre of Excellence in CSE m
