The Hartree Centre

Smarter Innovation at Scale

E-Infrastructure

• 2011 Tildesley Report• Economic Impact through Software

& Modelling

Better products,developed faster and cheaper

• Blue Joule 120,000 Cores (1.4 Pflops)• Blue Wonder 19,000 Cores• 9PB of Disk Storage• 15 PB of Tape Storage• Big Data Analytics Cluster (288TB)

• At Rest• Streaming• Predictive

• Novel server technologies• Open Power • FPGAs • Data Centric Architecture • Intel Phi

Our Machines

Our People

• Engineers• Chemists• Life Scientists• Mathematicians• Software

Developers• Data Scientists

Our Services

• Collaborative R&D• Software & Algorithms• Training & Skills• Platform as a Service

Project Examples

• Engineering & Manufacturing– Vehicle Design & Testing– Consumer Electronics Design– Consumer Packaged Goods Products and Packaging

• Environment– Weather modeling

• Life Sciences– Genomics for better crop yields– Disease mapping

• Energy– Advanced Battery Cell Design– Efficient Well Head Oil extraction

• Financial Services– Risk Management– Service Modelling

• Transport– Network simulation

4 Forces of Change

IndustrialEngagement

• Funding models demanding economic impact

• Using existing computational modelling in industrial workflows

• Better outcomes, developed faster and cheaper

• New engagement models, delivery disciplines, cadence & language

DemocratisationPower

• Unprecedented scaling of systems needed

• Availability and Affordability

• Existing architectures are not sustainable

• Moore’s Law ending

• Emerging platforms and new Architectures

• New languages, compilers, middleware and applications

• Cloud

Big Data

• Everything will change• 3 V’s• Internet of Things• Security

standards• Todays architectures

will be obsolete in 5 years

• Emerging platforms and new Architectures

• New algorithms, languages, compilers, middleware and applications

• Open data is great – but useless on its own

• Analytics is the key to

• Availability of skills will remain a bottleneck

• Science and Knowledge workers

• Build the Data Scientist in to the Machine / Software

• New ways of interaction• Speech• Visualisation• Mobile

• Emerging platforms and new Architectures

• New algorithms, languages, compilers, middleware and applications

Chemistry

High Accuracy Chemistry Simulation

Formulation in the Cloud

Engineering

Data Driven Multi Physics and Multi Scale modelling

Acoustic modelling of Large Scale CFD

Intelligent manufacturing

Life Sciences

Agri-tech

Food Provenance and security

Enabling Technologies

Machine Learning, Algorithms & Implementation for Data Centric Systems, HPC in the Cloud, Visual Interactive Supercomputing, Ease of Use, Access , Uncertainty Quantification and Modelling

Research Areas:

What is the ternary phase diagram for the sds/c12e6/water mixture at 12% surfactant?

Determining…

High Throughput Chemistry & Materials Simulation

• Automation• Force-field Development• Robust Simulation Analytics • Customizable Simulation Code• Uncertainty Quantification

Big Data for Chemistry & Materials

• Strong Links to Experimental Facilities• Data analytics• Machine Learning• Natural Language Processing• Cognitive Computing• Agreed Data Standards?

Chemistry & Materials Advisor

Data Centric Computing Infrastructures

The Innovation journey

Consultation

Collaborative R&D

Co-design

Exit

A call to action!

Hartree is looking for strategicengagement with industrial applications of data and compute.

Merging of simulation and advanced analytics are merging on to a single compute platform.

How do these technologies affect your business or sector. When do you engage with these and how?

michael.gleaves@stfc.ac.uk