STFCs Scientific Computing Department An Introduction Ilian Todorov

STFCs Scientific Computing Department An Introduction Ilian Todorov Scientific Computing Department and STFC Hartree Centre STFC Daresbury Laboratory [email protected] Organisatio n HM Government (& HM Treasury) RCUK Executive Group Daresbury Laboratory Daresbury Science and Innovation Campus Warrington, Cheshire UK Astronomy Technology Centre, Edinburgh, Scotland Polaris House Swindon, Wiltshire Rutherford Appleton Laboratory Harwell Science and Innovation Campus Didcot, Oxfordshire Chilbolton Observatory Stockbridge, Hampshire STFCs Sites Isaac Newton Group of Telescopes La Palma

Joint Astronomy Centre Hawaii Scientific Computing Department Established 1st April 2012 from the merger of Computational Science and Engineering and e-Science David Corney, Acting Director World leading computational expertise to support science and UK Industry "Big Science, Big Data, Big Compute" Scientific Computing Department Major funded activities 190 staff at DL and RAL supporting over 7500 users Applications development, optimization and support Hartree Centre supporting UK industry Compute and data facilities and services Research: over 100 publications per annum Deliver over 3500 training days per annum High-performance computing, numerical analysis, software engineering & visualization Major science themes and capabilities Expertise across the length and time scales from processes occurring inside atoms to environmental modelling Scientific Computing Department Acting Director David Corney Group Leader Group Leader

Martyn Winn Shirley Miller DL Administration Hannes Loeffler Division Head Paul Sherwood 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 CORE ACTIVITIES

APPLICATIONS Biology and Life Sciences Dave Emerson Engineering and Environment Benzi John Charles Moulinec Rob Barber Xiaojun Gu Stefano Rolfo Malgorzata Zimon Yin Yue Barbara Montanari Theoretical and Computational Physics Applications Keith Refson Leonardo Bernasconi Leon Petit Martin Lueders Martin Plummer Dominik Jochym Simone Sturniolo

Nic Harrison TBC Computational Chemistry Ilian Todorov John Purton David Gunn Laurence Ellison Richard Anderson Micheal Seaton Sebastian Metz Thomas Keal Henry Boateng Chin Yong Dawn Geatches Laura Johnston DATA Damian Jones Karen McIntyre Jean Pearce Carol Malpass Tracey Kelly Jenny Williams Finance

CECAM David Bray Paul Durham Leon Petit Chadwick and RAL Libraries Group Leader Division Head Esme Williams RAL Administration Group Leader Jens Jensen Debbie Franks Daresbury Laboratory Data Services 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 Brian Matthews Juan Bicarregui Rutherford Appleton Laboratory Research Data 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 Kunal Arora Denise Small Thomas Kirkham Tracy Colborne Maureen Williamson Linda Gilbert Group Leader SYSTEMS Dave Cable Acting Division Head High Performance Systems Tim Franks Viliam Kalavsky Colin Morey Tavia Stone Stephen Hill Jonathan Churchill Suleman Tariq

Ian Johnson Derek Ross Mohit Mittal Martin Bly Tim Folkes James Adams Dimitrios Zilaskos Don Parkin Sarah Steele Sam Worley Dave Meredith Karl Richardson Nick Hill Research Infrastructure Andrew Sansum Systems Claire Devereux John Kewley Cristina del Cano Novales Stuart Pullinger Ahmed Sajid Matt Langthorpe John Gordon

Adrian Coveney Alison Packer Andrew Sansum Peta Scale Computing and Storage Numerical Analysis Jonathan Hogg Tyrone Rees Xiaohu Guo Andrew Porter Rob Allan Vendel Szeremi Sue Thorne Evgueni Ovtchinnikov Chris Greenough Division Head Software Engineering Mike Ashworth Peter Oliver Technology Application Performance Engineering Alan Kyffin Gemma Poulter

Stephen Pickles Lucian Anton Jonathan Follows Graham Riley Barry Searle Ronald Fowler Tiju Idiculla GRADUAT ES Nick Gould John Kelly Andrew Sunderland Mark Mawson Rupert Ford HONORA RY SCIENTIST S TECHNOLOGY Iain Duff Gareth Smith Rob Harper Emile Youmbi Mbuenmo

Alistair Dewhurst PPD Andrew Lahiff PPD Division Head Cliff Brereton Michael Gleaves Adrian Toland Terry Hewitt Lee Hannis David Moss Angela Walsh Hartree Centre Frazer Barnsley Greg Corbett Bill Smith Dziidka Szotek Valerie Burke Paul Kummer Bob McMeeking John Reid Paul Strange George Ryall Coralia Cartis Jack Dongarra Kirk Jordan Stanko Tmoic

VISITORS Group Leader Jennifer Scott Catalin Condurache VISITING SCIENTIST S Ian Collier HARTREE CENTRE Kashif Hafeez Liam Jones OCF Jeremy Appleyard NVIDIA Martin Turner Visualisation Srikanth Nagella September 2014 Government Investment in e-infrastructure - 2011 17th Aug 2011: Prime Minister David Cameron confirmed 10M investment into STFC's Daresbury Laboratory. 7.5M for computing infrastructure 3rd Oct 2011: Chancellor George Osborne announced 145M for e-infrastructure at the Conservative Party Conference 4th Oct 2011: Science Minister David Willetts indicated 30M investment in Hartree Centre 30th Mar 2012: John Womersley CEO STFC and Simon Pendlebury IBM signed major collaboration at the Hartree Centre

Clockwise from top left STOP PRESS Autumn Statement 3/12/14 13.10 Today we commit to a massive, quarter of a billion investment in a new Sir Henry Royce Institute for advanced material science in Manchester, with branches in Leeds, Liverpool and Sheffield. And we back the brilliant work on ageing being conducted at Newcastle University and big data computing at Hartree. Were also committing to the industry of the North with investment in new high value manufacturing research. Facilities and Resources IBM BlueGene/Q, 98,304 computer cores, 1.2 Pflop/s Linpack Over 5 PB disc and 15 PB tape stores IBM iDataplex, 8192 Sandy Bridge cores, 157 Tflop/s Collaboration with IBM Research Four major visualisation facilities: two DL, two RAL; three walls, one immersive Our Clients Include HC Client Projects Engineering & Manufacturing Vehicle Design & Testing Consumer Electronics Design Consumer Packaged Goods Design Environment Weather modelling Life Sciences Genomics for better crop yields

Energy Advanced Battery Cell Design Efficient Well Head Oil extraction Financial Services Risk Management Service Modelling 2014 Procurement for Energy-Efficient Computing & Big Data 19M investment in energy-efficient and data intensive technologies ClusterVision 1920 E5-2650 cores with Green Revolution Cooling IBM NextScale 8460 E5-2697 cores IBM iDataPlex 2016 E5-2697 cores with 42 Intel Xeon Phis IBM NextScale 1152 ARM 64-bit cores IBM BG/Q two racks BGAS with 128 HS4 cards, 256TB 5 Maxeler MPC-X2000 nodes, 40 Maia FPGA dataflow engines Instrumented machine room Systems will be made available for development and evaluation projects with Hartree Centre partners from industry, UK GridPP Tier-1 supporting CERN's LHC Tier 0 CERN computer centre Offline farm Tier 1 Online system National centres RAL,UK USA Germany

Italy France Tier 2 Regional groups ScotGrid Institutes Useful data model which may be adapted for Workstations Glasgow NorthGrid Edinburgh SouthGrid Durham London JASMIN/CEMS The JASMIN super-data-cluster Bringing the compute to the data for all NERC sciences Data : Measured and Simulation Facilitating comparison of models with data UK and Worldwide climate and weather modelling community CEMS (Climate and Environmental Monitoring from Space) with UKSA and Industry CMIP5 / IPCC (Climate Change) Data Analysis (~1PB) Met Office, ECMWF etc. JASMIN2: now all of NERC environmental sciences

E.g. Genomics, Hydrology, Oceanography, Oil & Gas 10,000 UK and Worldwide users via 2PB CEDA archive (Centre for Environmental Data Archive) http, ftp, scp, etc. + helpdesk services 500 UK and World direct login users Long tail users via Cloud SaaS and PaaS Cloud technologies E.g. Environmental Workbench High14speed dedicated network links to: MetOffice, ARCHER, Leeds Uni., KNMI Holland, ESGF (Australia and USA) Gung-Ho GUNG-HO: Globally Uniform Next Generation - Highly Optimized Met Office, NERC, STFC collaboration over five years: STFC Hartree Centre project To research, design and develop a new dynamical core suitable for operational, global and regional, weather and climate simulation on massively parallel computers of the size envisaged over the coming 20 years. Triangles Cubesphere Yin-Yang Quasi-Uniform Grids (icosahedral; kites; balanced triangles; cubed-sphere; Yin-Yang) Advection schemes (conservation, SL, etc.) Time schemes (explicit vs. implicit) Test cases Computational aspects SKA

Full partner; MA member of Exec Board of the SDP SCD with RAL Space & IBM Task lead for ARCH.SWE Software Engineering effort in the ARCH architecture element necessary to build the "horizontal" systems prototype for the SDP PROT.ISP Service task to build, run and support the SDP software prototypes on hardware prototypes based on available technology Scientific Computing Department Summary 190 staff at DL and RAL supporting over 7500 users Applications development, optimization and support Hartree Centre supporting UK industry Compute and data facilities and services Research: over 100 publications per annum Deliver over 3500 training days per annum High-performance computing, numerical analysis, software engineering & visualization World leading computational expertise to support science and UK industry "Big Science, Big Data, Big Compute" Meeting Agenda 1400 1420 Daresbury

Welcome and Introduction Mike Ashworth STFC 1420 1440 CCP4 Charles Ballard CCP4 1440 1500 Visualisation Matters - The Need to put the Human Back in the Computational Loop Martin Turner - STFC/University of Manchester 1500 1520 Materials Science: Accelerating Discovery through Computational Modelling and Simulation Barbara Montanari - STFC RAL 1520 1540 Engineering Stefano Rolfo STFC Daresbury 1540 1600 Improving Software Quality Through Pragmatic Software Engineering Christopher Greenough STFC RAL 1600 1605 Wrap up and Close Mike Ashworth If you have been thank you for listening Ilian Todorov [email protected] http://www.stfc.ac.uk/scd

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