STFC s Scientific Computing Department An Introduction Ilian

STFC’s Scientific Computing Department – An Introduction Ilian Todorov Scientific Computing Department and STFC Hartree Centre STFC Daresbury Laboratory Ilian. todorov@stfc. ac. uk

Organisation HM Government (& HM Treasury) RCUK Executive Group

UK Astronomy Technology Centre, Edinburgh, Scotland Polaris House Swindon, Wiltshire Daresbury Laboratory Daresbury Science and Innovation Campus Warrington, Cheshire Rutherford Appleton Laboratory Harwell Science and Innovation Campus Didcot, Oxfordshire Chilbolton Observatory Stockbridge, Hampshire STFC’s Sites Isaac Newton Group of Telescopes La Palma Joint Astronomy Centre Hawaii

Scientific Computing Department Established 1 st 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 Martyn Winn Shirley Miller Hannes Loeffler Division Head Paul Sherwood Applications 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 DL Administration Christelle Gendrin CORE ACTIVITIES APPLICATIONS Biology and Life Sciences Dave Emerson Engineering and Environment Benzi John Charles Moulinec Rob Barber Xiaojun Gu Keith Refson Leonardo Bernasconi Leon Petit Martin Lueders Stefano Rolfo Malgorzata Zimon Yin Yue Barbara Montanari Theoretical and Computational Physics 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 Karen Mc. Intyre Jean Pearce DATA Carol Malpass Tracey Kelly Jenny Williams CECAM David Bray Paul Durham Leon Petit Chadwick and RAL Libraries Group Leader 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 Damian Jones Finance Group Leader Division Head Esme Williams RAL Administration Rutherford Appleton Laboratory Research 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 SYSTEMS Group Leader Acting Division Head Dave Cable High Performance Systems Tim Franks Viliam Kalavsky Colin Morey Tavia Stone Jonathan Churchill Suleman Tariq Ian Johnson Derek Ross Martin Bly Tim Folkes Stephen Hill Don Parkin Sarah Steele Sam Worley Dave Meredith Karl Richardson Nick Hill Research Infrastructure Andrew Sansum Systems Mohit Mittal 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 Ian Collier Group Leader Jennifer Scott Numerical Analysis Nick Gould Jonathan Hogg Tyrone Rees Xiaohu Guo Andrew Porter Graham Riley Rob Allan Vendel Szeremi Ronald Fowler Srikanth Nagella Sue Thorne Evgueni Ovtchinnikov Peter Oliver Technology Software Engineering Alan Kyffin Mike Ashworth Application Performance Engineering Gemma Poulter Stephen Pickles Lucian Anton Jonathan Follows John Kelly Tiju Idiculla GRADUAT ES Chris Greenough Division Head Gareth Smith Andrew Sunderland Mark Mawson Rupert Ford HONORA RY SCIENTIST S TECHNOLOGY Iain Duff Catalin Condurache 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 Mc. Meeking John Reid Paul Strange George Ryall Coralia Cartis Jack Dongarra Kirk Jordan Stanko Tmoic VISITORS Dimitrios Zilaskos VISITING SCIENTIST S James Adams HARTREE CENTRE Kashif Hafeez Liam Jones OCF Jeremy Appleyard NVIDIA Martin Turner Visualisation Barry Searle September 2014

Government Investment in e-infrastructure - 2011 17 th Aug 2011: Prime Minister David Cameron confirmed £ 10 M investment into STFC's Daresbury Laboratory. £ 7. 5 M for computing infrastructure 3 rd Oct 2011: Chancellor George Osborne announced £ 145 M for e-infrastructure at the Conservative Party Conference 4 th Oct 2011: Science Minister David Willetts indicated £ 30 M investment in Hartree Centre 30 th 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. We’re also committing to the industry of the North with investment in new high value manufacturing research.

Facilities and Resources • • • IBM Blue. Gene/Q, 98, 304 computer cores, 1. 2 Pflop/s Linpack Over 5 PB disc and 15 PB tape stores IBM i. Dataplex, 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 £ 19 M investment in energy-efficient and data intensive technologies • Cluster. Vision 1920 E 5 -2650 cores with Green Revolution Cooling • IBM Next. Scale 8460 E 5 -2697 cores • IBM i. Data. Plex 2016 E 5 -2697 cores with 42 Intel Xeon Phis • IBM Next. Scale 1152 ARM 64 -bit cores • IBM BG/Q two racks BGAS with 128 HS 4 cards, 256 TB • 5 Maxeler MPC-X 2000 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, government and academia

UK Grid. PP 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 Scot. Grid Institutes Useful data model which may be adapted for use elsewhere Workstations Glasgow North. Grid Edinburgh South. Grid 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 CMIP 5 / IPCC (Climate Change) Data Analysis (~1 PB) Met Office, ECMWF etc. JASMIN 2: now all of NERC environmental sciences E. g. Genomics, Hydrology, Oceanography, Oil & Gas… 10, 000 UK and Worldwide users via 2 PB 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 Saa. S and Paa. S Cloud technologies E. g. “Environmental Workbench” High speed dedicated network links to: Met. Office, ARCHER, Leeds Uni. , KNMI Holland, ESGF (Australia and USA) 14 Holds over 50% of modelling data for latest IPCC report

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 Cube-sphere 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 Welcome and Introduction Mike Ashworth STFC Daresbury 1420 – 1440 CCP 4 Charles Ballard – CCP 4 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 ilian. todorov@stfc. ac. uk http: //www. stfc. ac. uk/scd