The Hartree Centre

Professor John L. Bancroft BSc (Hons) FInstSMM

Project Director The Hartree Centre

Contents

1) Brief history of recent changes in the UK e-infrastructure landscape

2) Business model......our approach to increasing uses and users of HPC

3) What we need to do....how this fits with regional and national service provision

Political Opportunity

Business Opportunity

Scientific Opportunity

Technical Opportunity

•Demonstrate growth through economic and societal impact from investments in high performance computing

•Engage industry in high performance computing simulation for competitive advantage

•Exploit multi-core.

•Exploit new Petascale and Exascale architectures

•Adapt to multi-core and hybrid architectures

•Build multi-scale, multi-physics coupled apps

•Tackle complex Grand Challenge problems

Shaping the Future – the e-Leadership Council

Tildesley Report..... Academia, industry (supply/user), RCs, TSB, D-BIS, D of Culture and Media

Making recommendations on how to further develop the UK’s e-infrastructure So far... £145M investment in 2011/12 £600M investment programme to 2015

The UK e-infrastructure road map

Campus/ Regional HPC e.g HPC - Wales

Special purpose HPC e.g. DiRAC

National HPC e.g. HECToR

Public data analysis cloud

Thematic petabyte

data store

Specialist databases

Software development

HPC

Software development

E - science

Open and accessible

JANET

Cyber - security

Enhance current DTCs

Campus/ Regional HPC e.g - N8 HPC

Special purpose HPC e.g. DiRAC

National HPC e.g. HECToR

Public data analysis cloud

Thematic petabyte

data store

Specialist databases

Software development

HPC

Software development

E - science

Open and accessible

JANET

Cyber - security

Enhance current DTCs

From BIS Presentation To Cabinet Office 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;

• Provide a step-change in accessibility and usability across many strategic themes, including energy, life sciences, environment, materials, security;

• 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;

• Host truly world class, next generation HPC systems as software development and demonstration platforms;

UK e-Infrastructure Investment

• £145M in 2011/12 funded by BIS covering 6 strands: – Skills and training – High capacity network (JANET) – Data storage, and curation – Advanced software development...The Hartree Centre – Security and resilience – HPC hardware

• National facilities (ARCHER) • Distributed facilities (e.g. DiRAC)

Big Data and other Investments £600+M funded by BIS covering 8 strands: 1. £189 million on Big data and energy efficient computing 2. £25 million in funding has been awarded to the National Space Technology

Programme 3. £35 million will be spend on building robotics systems around universities and

innovation centres 4. £45 million will be spent on advanced materials research. 5. £30 million will go towards R&D facilities specialising in new grid scale storage

technologies 6. £50 million will be used to upgrade research equipment and labs 7. £25 million allocated to the Advanced Metrology Laboratory at the National

Physical Laboratory. 8. £65 million will go towards developing four particular research

institutes: Rothamsted, Aberystwyth, Harwell and SciTech Daresbury.

STFC’s contribution to the e-infrastructure initiative

A home at Daresbury for The Hartree Centre, a Centre dedicated to the development and demonstration of software, across all application areas, to enable full exploitation of the hardware provided in the capital investment......

.......The Hartree Centre

Facilities and Resources at Daresbury

• BlueGene/Q 98,304 computer cores - future-proofing • Over 5 PB disc and 15 PB tape stores – “quick” wins • iDataplex cluster • Data Intensive systems • Visualisation Suites • Training Suite •Collaboration with IBM.........>10 FTEs/yr for 3 years •Sci-Tech Daresbury

Visualisation = accessible data

Virtalis ActiveWall – 8 channel

The role of the Hartree Centre

• Drive the adoption of “HPC” across UK industry – to improve their competitiveness and generate

wealth with next-generation applications and cloud-enabled user interfaces

• Delivering step-change improvements in software functionality and scalability in order to address grand challenge problems

• Establish a world-class “HPC” technology & skills development centre in Daresbury

IBM’s Vision

New Innovations New Services UK Economic Benefit

Creation of IBM Innovation Centre

Research Collaboration Industrial Engagement

Build High Performance Computing Capacity, Capability and Skills

STFC Co-Laboratory becomes an IBM High Performance Computing hub for UK and Europe - Research & Development Capability

Linked to US and European Research Labs Supported by Manchester & Hursley labs

- Diverse Industry outreach High Performance Computing enabling and

optimisation services Building research links with Industry On-demand production services (Cloud)

- National Labs status International reputation (EG LLNL, Juelich) Showcase for IBM partnership

- Diverse technical infrastructure Test bed for IBM and partner technologies Production ready systems for use by industry

Daresbury established as the key national resource for UK Industry

A centre for excellence in Virtual Engineering

Driving results through technology collaboration

Partners

JVEER AEROSPACE LIMITED

IPHESTOS SYSTEMS LTD BIO-TECH SERVICES INDUSTRIOUS MEDIA BRUCEWORKS LTD GEOFFREY HUNT LTD

SPRAYDOWN DEVELOPMENTS SUAVE UAV TECHNOMOT LTD

Business Model

Strategic partnership (multi-project) Multi-client project (shared output/shared cost) Public co-funded, e.g.

TSB co-funded RC/HEI co-funded

Quick fixes wherever possible Long term, high gain programmes wherever

required Revenue share (ongoing)

Collaborative Environment

Training

International Links

Theory & Algorithms

Grand Challenge

Projects

Code Development

Science Expertise

Compute Resources

Software Engineering

Step change solution!

Domain Expertise

1. We need to empower more partners, e.g. by training

2. We need to “lower the bar” in terms of level of expertise needed by partners by making the applications much easier to use.

3. Engage the ISV community.......change licensing model??

What we need to do

Some offerings..... 1. Provision of cycles 2. Support to users 3. Consultancy, provision of answers 4. Optimisation of applications for clients 5. Adaptation or rewriting of applications 6. Production of new interfaces and “on-ramps” 7. Development, testing and demonstration of new

applications, interfaces and “on ramps” 8. Training in software development 9. Training in using applications

All in collaboration between service providers and development

platform providers.......including LLNL/PRACE

Segmentation “Supply” “Delivery” “User” Academia Public sector Industry Engineering Materials FMCG SME Blue Chip

Novice Expert

New contact Long term

existing partner

Offerings

from to

Cycles/access Consultancy User interfaces Training

New applications Optimisation

An example.....value for a “user-partner” enabling the use of HPC by chemists......in the lab The value? Faster development of new products

Smarter Laboratory Experiments - Faster

3/26/2013 Consumable HPC

Scenario: Chemists consult – change experimental design, run multiple simulations from mobile device in the lab to see what best choices of chemicals. Parameters changed at bench on mobile device and results sent back to mobile device.

Multiple Inputs

Results

Overview of Running Jobs

Logs of Jobs