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STFC Vision & Strategy Meeting STFC Scientific Computing Department Juan Bicarregui Head of Data Division PLaN-E meeting Copenhagen 9 April 2015 1 Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 2 What is STFC? 250m Programme includes: • Neutron and Muon Source Square• Synchrotron Kilometre Radiation Array Source Large Hadron Collider • Lasers • Space Science • Particle Physics • Compuing and Data Management • Microstructures • Nuclear Physics • Radio Communications Daresbury Laboratory ESRF & ILL, Grenoble The National Laboratories Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 5 Scientific Computing Established 1st April 2012 from e-Science and Computational Science and Engineering 180 staff supporting over 7500 users • Scientific Applications development and support • Compute and data facilities and services • Systems administration, data services, • high-performance computing, • numerical analysis & software engineering. > 100 publications pa > 3500 training days pa Maximising the impact of Scientific Computing Big Data for Big Science Scientific Computing Department Acting Director 4 Divisions: David Corney Group Leader Group Leader Martyn Winn Biology and Life Sciences Shirley Miller DL Administration Hannes Loeffler Eugene Krissinel Ville Uski David Waterman Marcin Wojdyr Charles Ballard Ronan Keegan Narayanan Krishnan Chris Morris Andrey Lebedev Chang Sik Kim Agnel Joseph Chris Wood Valeria Losasso Tom Burnley James Gebbie Christelle Gendrin Laura Johnston Esme Williams Damian Jones Dave Emerson RAL Division Engineering and Administration Environment Head Benzi John Charles Moulinec Rob Barber Xiaojun Gu Stefano Rolfo Malgorzata Zimon Yin Yue Karen McIntyre Jean Pearce Carol Malpass Barbara Montanari Applications Theoretical and Finance Paul Sherwood Computational Physics CORE Applications Keith Refson Leonardo Leon Petit Martin Lueders Martin Plummer Dominik Jochym Simone Sturniolo Nic Harrison Bernasconi Tracey Kelly Jenny Williams APPLICATIONS ACTIVITIES TBC Computational Chemistry CECAM Ilian Todorov John Purton David Gunn Laurence Ellison Richard Anderson Micheal Seaton Sebastian Metz Thomas Keal Henry Boateng Chin Yong Dawn Geatches David Bray Paul Durham Leon Petit Group Leader Chadwick and RAL Group LeaderLibraries Jens Jensen Division Data Services Debbie Franks Head Daresbury Laboratory Brian Davies Matt Viljoen Bruno Canning Shaun de Witt Christopher Prosser Kashyap Manjusha Carmine Cioffi Roger Downing Kevin O'Neill Juan Sierra Richard Blake Rob Appleyard Cheney Ketley Mark Swaisland DATA Brian Matthews Data Research Data Rutherford Appleton Laboratory Juan Bicarregui Data Steve Fisher Alistair Mills Shirley Crompton Kevin Phipps Antony Wilson Vasily Bunakov Simon Lambert Catherine Jones Alastair Duncan Brian Ritchie Wayne Chung Erica Yang Holly Zhen Denise Small Kunal Arora Thomas Kirkham Tracy Colborne Maureen Linda Gilbert Williamson Group Leader Dave Cable ActingHigh Performance Systems Division Tim Franks Viliam Kalavsky Colin Morey Tavia Stone Stephen Hill Don Parkin Sarah Steele Karl Richardson Head Nick Hill Research Infrastructure Andrew Sansum Jonathan Churchill Suleman Tariq Ian Johnson Derek Ross Mohit Mittal Sam Worley Dave Meredith Claire Devereux John Kewley Cristina del Cano Stuart Pullinger Ahmed Sajid Matt Langthorpe John Gordon Adrian Coveney Alison Packer Systems Novales SYSTEMS Systems Andrew Sansum Peta Scale Computing and Storage Martin Bly Tim Folkes Kashif Hafeez James Adams Dimitrios Zilaskos Ian Collier Catalin Condurache Gareth Smith John Kelly Tiju Idiculla Rob Harper Emile Youmbi Alistair Dewhurst Andrew Lahiff Mbuenmo PPD PPD Division Group Leader Head Jennifer Scott Numerical Analysis Michael Gleaves Adrian Toland Terry Hewitt Lee Hannis David Moss Angela Walsh Iain Duff Nick Gould Jonathan Hogg Tyrone Rees Sue Thorne Evgueni Cliff Brereton Ovtchinnikov CENTRE Hartree Centre HARTREE Chris Greenough Division Software Engineering Alan Kyffin Gemma Poulter Technology Head TES Frazer Barnsley Greg Corbett George Ryall GRADUA Mike Ashworth Stephen Pickles Lucian Anton Xiaohu Guo Andrew Porter Andrew Sunderland Rupert Ford Bill Smith Coralia Cartis Peter Oliver Application Performance Liam Jones OCF Dziidka Szotek Jack Dongarra Jeremy Appleyard Technology Engineering Valerie Burke Kirk Jordan NVIDIA TS RY RY Paul Kummer TS Stanko Tmoic Bob McMeeking TECHNOLOGY SCIENTIS VISITORS HONORA VISITING VISITING John Reid SCIENTIS Jonathan Follows Graham Riley Rob Allan Vendel Szeremi Mark Mawson Paul Strange Hartree Centre Martin Turner Visualisation Barry Searle Ronald Fowler Srikanth Nagella September 2014 Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 8 Applications Division • Four groups • Developing and applying computational science software packages • Physical and biological sciences. – Computational Biology (Martyn Winn) including structural biology, molecular simulation and bioinformatics – Theoretical and Computational Physics (Barbara Montanari), electronic structure of the solid state and surfaces, atomic and molecular physics – Computational Engineering (David Emerson) HPC solutions in fluid flow modelling, with particular strength in turbulence and microfluidics – Computational Chemistry (Ilian Todorov) molecular dynamics, quantum chemistry and QM/MM techniques, and mesoscale methods 9 Research Software in SCD Time Seconds Microseconds Nanoseconds Picoseconds Femtoseconds Distance Nanometer Micrometer Meter CASTEP DL_POLY DL_MESO etc. Software CRYSTAL Collaborative Computational Projects CCP4 Prof David Brown Macromolecular Crystallography CCP5 Prof Stephen Parker The Computer Simulation of Condensed Phases CCP9 Prof Mike Payne Computational Electronic Structure of Condensed Matter CCP12 Prof Stewart Cant High Performance Computing in Engineering CCP-ASEArch Prof Mike Giles Algorithms and Software for Emerging Architectures CCP-BioSim Prof Adrian Mulholland Biomolecular Simulation at the Life Sciences Interface CCP-EM Dr Martyn Winn Electron Cryo-Microscopy CCPi Prof Phillip Withers Tomographic Imaging CCPN Prof Geerten Vuister NMR CCP-NC Dr Jonathan Yates NMR Crystallography CCPP Dr Tony Arber Computational Plasma Physics CCPQ * Prof Tania Monteiro Quantum Dynamics in Atomic, Molecular and Optical Physics CCP-SAS Prof Steve Perkins Structural Data in Chemical Biology and Soft Condensed Matter CCPForge Prof Chris Greenough Collaborative Software Development Environment Tool11 Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 12 UK Tier-1 for the LHC Hunting the Higgs: • Low cost commodity hardware • Open source middleware • Remote job submission (Grid) • 14 PB disk • 16 PB tape • >99% availability • 10,000 CPU cores • >50 petabytes/year moved globally • 2000 servers • >300 petabytes/year moved internally • 40Gb network Run 2 (doubles data rates and volumes) • 10Gb/s direct optical link to CERN JASMIN Predictive environmental science (NERC) JASMIN is a world leading, unique hybrid of: • 16PB high performance storage (~250GByte/s) • High-performance computing (~4,000 cores) • Non-blocking Networking (> 3Tbit/sec), and Optical Private Network WAN’s • Coupled with cloud hosting capabilities • JASMIN Holds >60% of Data used by the latest IPCC report on Climate change. Emerald Large scale GPU resource National Service Computational Chemistry Software £1M purchased in 2012 Compute, Training and support Oxford, Southampton, Bristol, and UCL SGI Altix UV SMP system Universities 512 CPUs, Diamond Tomography 4TB shared memory Wide range of scientific usage from drug ~70 peer reviewed papers discovery to climate modelling: per year Over 40 applications installed 30 25 20 15 Bristol 10 5 0 Oxford Southa mpton Data Archive for BBSRC Data Support Service for MRC Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 16 Software Engineering, Algorithms and Optimisation Numerical Analysis – Maths Research, Sparse Linear Algebra and Optimisation Software Engineering – Software Engineering Tools and Services, Agent Modelling Application Performance Engineering • Performance tuning and optimisation of HPC Applications, Novel Architectures Visualisation – Leading edge visualisation facilities – Tomographic Imaging – Collaboration spaces – IMAT Neutron Imaging at ISIS – offering time-of-flight tomography- driven diffraction Overview • Science and Technology Facilities Council – Scientific Computing Department Applications Division Systems Division Technology Division Data Division 19 Building an Open Data Infrastructure for Research From Policy to Practice The Innovation Lifecycle Enabling Enabling Wealth Strategic Knowledge Creation Direction Creation The The Research Government The Body of Process Process Knowledge Improved Improved Quality Understanding Quality of Life Assessment Aggregation of Knowledge lies at the heart of the innovation lifecycle Data centric view of research Virtual Research the researcher acts Environment through ingest and access Archival Creation Data Access Curation Services the researcher shouldn’t have to Information Network Infrastructure worry
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