The Hartree Centre & The Daresbury Research Collaboratory in association with IBM

1. New The Hartree Centre&The Daresbury Research Collaboratory in association with IBM Jonathan Follows HPC activities at STFC Daresbury Laboratory

2. e-Infrastructure and HPC Capital Investment • £145M funded by BIS covering • High capacity networks • Massive data storage • Advanced software development for massively parallel computers • Space infrastructure • HPC • National Tier 0/1 facilities • Distributed Tier 2/3 facilities

3. From BIS Presentation To Cabinet Office “Capital Projects in Support of Software Development Activities”

4. From BIS Presentation To Cabinet Office • ICE-CSE Phases 1 and 2 (Hartree, STFC) • Rationale for investment • Focus on leveraging new collaborations and investment into Daresbury to promote UK economic growth and rebalance the economy; • Bring together communities from academia, Government and industry to develop a programme of multi-disciplinary projects that will focus on developing multi-scale, efficient and effective modelling and simulation software;

5. From BIS Presentation To Cabinet Office • Provide a step-change in analytical and predictive capabilities across many strategic themes, including energy, life sciences, environment, materials, security; • In addition, the centre will develop and demonstrate services to a diverse range of end users to demonstrate the value of software development to them and the positive effects on their products;

6. The investment in ICE-CSE will provide: Capability to host truly world class, next generation HPC systems; Equip it with world leading computer systems as software development and demonstration platforms; Applications areas that will benefit directly from the investment include Earth Observation data-mining, Square Kilometre Array data receiving/mining, genome sequencing, financial transactions and predictions, seismic exploration data interpretation From BIS Presentation To Cabinet Office

7. Lack of investment will require Daresbury to continue to work with better equipped partners and procure run-time elsewhere in order to develop its new algorithms and applications software. This will result in a smaller, slower applications development programme with reduced competitiveness of UK industry From BIS Presentation To Cabinet Office

8. IDC said …. • Software leadership will become the New Battleground • Only 1% of HPC codes can exploit 10,000 or more cores • There May Be More Emphasis on Software … Finally • Big Data Methods Will Start to Transform the HPC Market, Including Storage • HPC and commercial Big Data are starting to collide • Petascale Performance on Big Systems Will Create New Business Opportunities • The HPC Staffing Shortage Will Grow More Acute

9. Return on investment • UK tax revenues exceed 35% of GDP • Forecast tax revenue for 2016 is >£700,000,000,000 • Forecast GDP for 2016 is >£2,000,000,000,000 • A 0.1% increase in GDP leads to additional annual£700,000,000 in tax revenues (net taxes and national insurance contributions) (and IDC and others forecast a much greater increase in GDP than this) • So a £145,000,000 investment shows a pretty decent return on investment; even a 0.01% increase in GDP pays for itself after 2 years • And, by the way, we paid £6,300,000 in VAT for our HPC systems!

10. Aims of the Centre (1) • Drive the adoption of “HPC” in UK industry • to improve their competitiveness and generate wealth Next-generation applications • Delivering step-change improvements in scientific capabilities • Develop world-class “HPC” technology & skills in Daresbury Laboratory

11. Aims of the Centre (2) • Develop & enhance research collaboration • nationally & internationally • on key focus areas for the UK • Foster innovation in academia & commerce • Educational focus on computational science & engineering • Establish a better career structure for staff • who support computational science and engineering in academia

12. An “ecosystem” for HPC • The Hartree Centre needs to be, and is designed to be complementary to other HPC facilities in the UK • HECToR, ARCHER, new Tier 2 systems (such as HPC Midlands), University HPC systems • One model for the Hartree Centre is one in which the entire system can be reserved for one purpose for a period of time – akin to a telescope facility • Software generation and a wide range of collaborators are the focus areas for the Hartree Centre

13. Douglas RaynerHartree • Hartree – Fock • Appleton – Hartree Equation • Differential Analyser • Numerical Analysis • Father of Computational Science Douglas Hartree with Phyllis Nicolson at the Hartree Digital Analyser at Manchester University

14. Hartree Digital Analyser

15. He said in 1946 It may well be that the high-speed digital computer will have as great an influence on civilization as the advent of nuclear power.

16. He wrote Numerical Analysis in 1952 which became a classic of the subject. Anyone intending to undertake a serious piece of calculation should realise that adequate checking against mistakes is an essential part of any satisfactory numerical process. No one, and no machine, is infallible, and it may fairly be said that the ideal to aim at is not to avoid mistakes entirely, but to find all mistakes that are made, and so free the work from any unidentified mistakes.

17. The Project • To establish a world leading centre with a world leading service ethos • Phase A (Initiation): • Establish the staff, operating procedures, and systems • Establish the IBM Collaboratory • Phase B (On-going): • On-going operation of the centre • Detailed governance structure

18. How (1) • Purchase of internationally competitive DONE • massively parallel systems • a high-throughput system • a data-intensive computation system • advanced visualization systems • 145 days from launch of tender to contract signature • Majority of capital spend in 2011-12 financial year • Establish a collaboration with IBM DONE • for R&D and business development • as part of a single contract for £31½m • STFC funding for recurrent spend DONE

19. How (2) • Establishing the centre with a service ethos • Tackle with industry major computational problems. • Promote uptake of “HPC” to commerce • Foster collaboration & inward investment to DL • Outreach programme • raise awareness with the public and policy-makers

20. How(3) It is important to place a higher value upon the position of “scientific programmer” and also “data curator” in the academic environment and to offer more career opportunities to these staff. Scientific programmers combine the knowledge of the underlying scientific discipline with implementation, optimisation and parallelisation for high-end systems: they are important in obtaining highly-efficient application implementations. • Dominic Tildsley, e-Infrastructure report

21. Our hardware • Data centre upgrade – water cooling • 7 racks of BG/Q 1.46Pflop/s • IBM iDataPlex with 8192 cores 170Tflop/s • Including 8x4TB ScaleMP large memory systems • ~6PB of DDN disk storage with GPFS • Tape library • Visualisation systems in Daresbury and Rutherford Appleton Laboratory • Computers undergoing final installation and commissioning • Visualisation waiting on some building work to complete

22. Other Collaborators Business Innovation Department Scientific Computing (CSED & e-Science) Hartree Centre Daresbury Research Collaboratory in association with IBM

23. Initial Governance

24. Main Elements of Plan

25. The Service • Includes all aspects of our work • Users, R&D projects, collaborators (commerce & academia), public, policymakers • The service is the centre, not just the delivery of computer systems • World Class • Process for everything • Metrics • But only those which matter in the context of our centre • Those processes under continuous improvement

26. Structure User Domain Specific Support Service R&D Computational Science & Engineering Support Service Manager Commercial Applications Support In House Application Support The HPC Service User Management & User Support HPC System Administration Core IT Infrastructure Networks, Security, Server Admin, User Desktop, …

27. Progress

28. Thank you for listeningAny Questions?