The Hartree Centre

Helping the UK business sector harness high-performance computing and contributing to “grand challenge” science

Published on 11-Oct-2012

"By attracting new businesses to work with us at the Hartree Centre, we will be able to strengthen HPC capabilities across the country, helping the UK continue to compete effectively in a global marketplace. With IBM’s support, we are confident that we can bring HPC within the reach of hundreds more companies, and help to build a brighter economic future for the UK." - Professor John Bancroft, Project Director of the Hartree Centre

Customer:
The Hartree Centre

Industry:
Government

Deployment country:
United Kingdom

Solution:
Technical Computing, Energy Efficiency, General Parallel File System (GPFS), Smarter Computing

IBM Business Partner:
OCF

Overview

Founded in 2012, the Hartree Centre – a research collaboration in association with IBM – is part of a new centre of expertise in computational science and engineering located at the Daresbury Science and Innovation Campus near Manchester. The centre was created by the Science & Technology Facilities Council (STFC) as a result of a £37.5 million investment by the UK government.

Business need:
The Hartree Centre’s mission is to help UK businesses take advantage of high-performance computing and to tackle “grand challenge” science projects. To this end, the centre is working closely with IBM to build some of the world’s most powerful supercomputers and provide support and enablement for a wide range of industries.

Solution:
Hartree’s new IBM® Blue Gene®/Q and IBM System x® iDataPlex® dx360 M4 clusters are currently the 13th and 114th fastest supercomputers in the worldwide Top 500 list.

Benefits:
The new clusters provide a priceless resource to help UK industry, government and academia solve highly complex problems. Close partnership with IBM is helping to introduce new organisations to Hartree’s capabilities and develop industry-focused solutions.

Case Study

Founded in 2012, the Hartree Centre – a research collaboration in association with IBM – is part of a new centre of expertise in computational science and engineering located at the Daresbury Science and Innovation Campus near Manchester. The centre was created by the Science & Technology Facilities Council (STFC) as a result of a £37.5 million investment by the UK government. Its main objective is to develop a centre for research into business-focused high-performance computing (HPC).

“According to some recent studies, the impact of increased investment in HPC on European gross domestic product could be as much as two to three percent by 2020,” comments Professor John Bancroft, Project Director of the Hartree Centre. “To take an example, for every £50 million the UK Met Office spends on HPC, the benefits to the nation’s economy are estimated at around £500 million – because better weather predictions help insurance companies to reduce their premiums, airlines to improve flight planning, and so on.

“However, outside of big government and academic projects, not many organisations are fully exploiting HPC as yet. It can be a hugely valuable resource for businesses in all sorts of fields – from product development for pharmaceuticals and cosmetics to sophisticated modelling for automobile and aerospace – but very few companies have the skills to take advantage of it. Hartree’s mission is two-fold. First, we want to introduce more businesses to HPC and help them develop their expertise. Second, we want to democratise HPC, making it more accessible and user-friendly for non-specialists.”

Blue Joule and Blue Wonder

Most of the organisations that Hartree is targeting have not yet invested in their own HPC infrastructures, so one of the centre’s most important roles is to provide them with access to HPC resources. The decision was taken to work with IBM and OCF, one of the UK’s leading HPC specialists, to build two new supercomputers, known as Blue Joule and Blue Wonder.

Blue Joule is built on IBM Blue Gene/Q technology. It comprises six full rack units with more than 98,000 processor cores, with 5 PB of disk storage and 15 PB of tape storage. A seventh Blue Gene/Q rack has also been installed separately. This will be dedicated to a special project that will investigate the optimal construction of supercomputer storage.

Blue Joule runs the Red Hat Enterprise Linux operating system, and uses IBM General Parallel File System (GPFS™) to allow thousands of compute nodes to access data simultaneously. This enables the massive parallelisation of workload that is crucial for very complex computing tasks.

Building the UK’s fastest and greenest supercomputer

According to the June 2012 Top 500 list, Blue Joule is currently the fastest supercomputer in the UK, and the thirteenth fastest in the world. It also takes ninth place on the June 2012 Green 500 list, which lists the most energy-efficient supercomputers in the world. All of the current top 20 on the Green 500 are built on Blue Gene/Q technology, which demonstrates the enormous performance per watt that the architecture can offer.

“Minimising the electricity consumption of HPC clusters is vital,” comments Professor Bancroft. “Environmental sustainability is a key concern for all UK organisations, and there are also important financial implications. Reducing the energy cost of running HPC systems will mean that more businesses are able to afford them, and will help to increase adoption across the private sector.”

Blue Wonder is an 8,192-core cluster, built on IBM System x iDataPlex dx360 M4 technology with Intel Xeon processors. It sits in 114th place on the Top 500 list, and 35th on the Green 500. For a more in-depth description of Blue Wonder, please read the IBM case study here.

Even before the installation and formal launch of these two supercomputers, the Hartree Centre had already started working with partners in government and industry to develop innovative applications that would help bring HPC to a wider audience. In several cases, IBM Laboratory Services provided access to its own HPC clusters to host these applications on a temporary basis, until Blue Joule and Blue Wonder were ready to take over.

Democratising HPC

“One of our most exciting projects is a collaboration with a major UK consumer products company,” comments Professor Bancroft. “We have worked with them to develop a computer-aided formulation modelling solution, which is used to predict the behaviour of complex mixtures. The chemists who usually work on this kind of task are not HPC experts, so we created an iPad application that allows them to interact with HPC systems in a very intuitive way. Effectively, they use the iPad to send their requests to the cluster, and the results are automatically returned in an easily-understood visual format as soon as the analysis is complete. It’s a perfect example of how we’re moving HPC away from being the sole preserve of computing specialists, and bringing it to a wider science community.”

Pan-European appeal

Through working in partnership with the Virtual Engineering Centre, the new facilities at the Hartree Centre are also attracting the attention of businesses across Europe. OPTIS, a French company that specialises in lighting simulations, has opened a UK office on the Daresbury campus that will enable it to take advantage of Blue Wonder and Blue Joule.

OPTIS will utilise Hartree’s HPC resources to help clients in the automotive industry to design automobile interiors that perform better in varying lighting conditions. Modelling the effects of different light-sources on all the materials used in the interior of a car is a highly complex computational task, so the power of the Hartree supercomputers will give OPTIS a key advantage.

Addressing grand challenges

On the longer term, the Hartree supercomputers will be used in a major project with the UK Met Office and the Natural Environment Research Council (NERC) to develop a next-generation weather model that will be capable of scaling to take advantage of HPC clusters with hundreds of thousands of cores. By simulating winds, temperature and pressure, and taking processes such as cloud formation into account, the new model will be designed to generate more detailed weather forecasts that provide more accurate predictions for individual towns and cities. This should also help the UK plan effectively for severe weather conditions, reducing travel disruption and financial impact on the nation’s economy.

The Hartree Centre will also contribute to the Square Kilometre Array (SKA), a multinational project that aims to create the world’s largest radio telescope.

Professor Bancroft comments: “It has been estimated that when the SKA comes online in 2020, it will generate more data every hour than CERN’s Large Hadron Collider generates in a year. This will create a huge ‘Big Data’ challenge, and one of Hartree’s main objectives is to research and develop practical methods of dealing with such enormous volumes of data.”

Back to business

“We are planning to play an important role in some of the most ambitious scientific projects that mankind has ever undertaken,” says Professor Bancroft. “But our key message is that HPC is not just for solving these kinds of ‘grand challenge’ science problems. If UK industry is to retain its leading position in the global economy, it needs to be able to harness the kinds of technologies we are developing at the Hartree Centre.

“To that end, we are working with IBM and OCF to develop a set of cloud computing HPC services that are tailored for different industries. The Virtual Engineering Centre, in collaboration with another company on our campus, Applied Computing and Engineering Ltd, is building an engineering cloud that will bundle together applications for aerodynamics, fluid dynamics, light simulation and so on, and link them into a set of easy-to-use workflows. These HPC services will be available to users of the Hartree clusters, and also to post-project users, through OCF’s own HPC-on-demand infrastructure, enCORE.

“Complex modelling is often an iterative process: first you use a very sophisticated model to focus on a very specific area, and once you have the results, you feed them into another model that gives a bigger-picture view. One of the major stumbling blocks at the moment is that moving the data through this process can be quite complicated, so by automating the process, we will make it easier for non-specialists to take advantage of these technologies.”

Attracting new businesses

IBM’s partnership with the Hartree Centre extends beyond the infrastructure and support of Blue Wonder and Blue Joule; specialists from IBM Research and Development labs are working at the centre on a full-time basis to support the STFC team and its clients in solving business problems and developing new HPC software. Moreover, 3,000 IBM UK sales and business development experts are all enabled to attract new clients to the centre.

Professor Bancroft concludes: “By attracting new businesses to work with us at the Hartree Centre, we will be able to strengthen HPC capabilities across the country, helping the UK continue to compete effectively in a global marketplace. With IBM’s support, we are confident that we can bring HPC within the reach of hundreds more companies, and help to build a brighter economic future for the UK.”

About OCF

OCF has been using its integration knowledge, skills and partner eco-system to help customers with their high-performance data processing, data management and data storage challenges for over a decade. Based in Sheffield UK, with a network of expert staff around the country, OCF provides solutions to a growing number of commercial clients from the automotive, aerospace, financial, manufacturing, media, oil & gas and pharmaceutical industries. It also provides solutions to over 20 percent of the UK’s universities, higher education institutions and research councils.

Products and services used

IBM products and services that were used in this case study.

Hardware:
Blue Gene, System x: iDataPlex dx360 M4

Operating system:
Linux

Legal Information

© Copyright IBM Corporation 2012. IBM United Kingdom Limited, PO Box 41, North Harbour, Portsmouth, Hampshire, PO6 3AU. Produced in the United Kingdom. September 2012. IBM, the IBM logo, ibm.com, BlueGene/Q, GPFS, iDataPlex, Tivoli and System Storage are trademarks of International Business Machines Corporation, registered in many jurisdictions worldwide. A current list of other IBM trademarks is available on the Web at “Copyright and trademark information” at: ibm.com/legal/copytrade.shtml. Intel, the Intel logo, Xeon and Xeon Inside are trademarks of Intel Corporation in the U.S. and other countries. Linux is a registered trademark of Linus Torvalds in the United States, other countries, or both. References in this publication to IBM products, programs or services do not imply that IBM intends to make these available in all countries in which IBM operates. Any reference to an IBM product, program or service is not intended to imply that only IBM’s product, program or service may be used. Any functionally equivalent product, program or service may be used instead. All customer examples cited represent how some customers have used IBM products and the results they may have achieved. Actual environmental costs and performance characteristics will vary depending on individual customer configurations and conditions. IBM hardware products are manufactured from new parts, or new and used parts. In some cases, the hardware product may not be new and may have been previously installed. Regardless, IBM warranty terms apply. This publication is for general guidance only. Photographs may show design models.