e-Infrastructure South Consortium - Centre for Innovation

Lead Research Organisation: University of Oxford
Department Name: Oxford e-Research Centre

Abstract

The e-Infrastructure South consortium comprises four of the UK's leading Universities in the area of high-performance computing (HPC) who, collaborating with the e-Science Centre at RAL, will create this new regional Centre of Innovation. The five partners in the Centre are the University of Bristol, the University College London, the University of Southampton, the University of Oxford, and the STFC: Rutherford Appleton Laboratory (RAL).

The Centre for Innovation will provide a shared infrastructure for the development of data driven applications, simulation and software; science and enterprise drivers for the continuing development of that infrastructure and software; a training centre to create the next generation scientists, engineers, social scientists and other research computing practitioners and to maintain a skilled workforce. It will offer both traditional large-scale high-performance computing capacity and leading-edge GPU-based facilities.

Through the Centre of Innovation, e-Infrastructure South will stimulate new academic-industrial collaborations, creating new opportunities for economic growth and enabling advances in science and engineering. The creation of a regional computational facility opens opportunities for innovation and collaboration that would be difficult to deliver through existing facilities and with the existing disparate knowledge base.

The Centre will support research partnerships that will allow industrial and academic investigation and exploitation in the existing research areas of:

- Modelling the Earth's Climate, oceans and atmosphere, and the atmospheres of other planets.
- Epidemiological analysis of large datasets to understand the efficacy of drug regimes.
- Modelling and imaging of multi-scale interactions (e.g. how does a cell/organ work at the molecular/cellular level) in biological systems and drug transport through membranes.
- Mapping medical conditions in the general populations to catalogues, such as the human genome.
- Complex engineering systems, such as aircraft and ships, fluid flow and turbulence.
- Simulating 3G & 4G communications networks.
- Development of nanotechnologies for fuel cells and new pharmaceuticals, and to design and test new industrial processes.
- Understanding transportation and informing policy through social simulation.
- Innovating in energy systems, developing new modes of energy and the management thereof.
- Understanding, modelling and visualizing causality.
- Discovery of new drugs by molecular modelling techniques.
- Development of new tools for the processing and management of medical images.

Planned Impact

The Centre will have direct socio and economic impact through:

- a collaborative approach to industry and academic provision for data intensive research and simulation
- the continuing up-skilling of the workforce
- increased capability of simulation on social, scientific and engineering challenges
- new technology and capability to deal with the tsunami of data that faces researchers, businesses and government alike.

The computational and data demands on academia and industry alike are every increasing however it is often highly impractical and uneconomic for institutions and organisations to build the required e-Infrastructure. The Centre for Innovation will provide that infrastructure, in terms of facilities, software and skills support. It will also provide a template for other UK regional e-infrastructure and will work to increase the UK's international profile. The provision of multiple systems that offer Tier 2 capability within the region will allow new science through existing software, migration of existing software to next generation systems, and development of new many-core algorithms to allow sustainability of codes on future generation systems.

The consortium will initially benefit the following primary sectors: 1) Aerospace, Aviation, Marine and Maritime, 2) Advanced materials, 3) Engineering and 4) Biosciences. These four sectors are best placed to take early advantage of new regional HPC facilities. Candidates for additional sectors include the creative industries and financial services. The e-Infrastructure consortium industrial collaborators include technology companies, IBM, Intel, NVIDIA, Fujitsu, Microsoft, Gnodal and NAG Ltd and industry partners reliant on such research infrastructure such as Rolls Royce, Johnson Matthey, BAE Systems, EDF, Lang O'Rourke, Airbus, GSK, AstraZeneca Pfizer, Willis Re, AgustaWestland and Boeing. The industry partners will benefit from access to both the large conventional system at Southampton and the GPU-based system at RAL.

Publications


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Berardo E (2014) Describing Excited State Relaxation and Localization in TiO2 Nanoparticles Using TD-DFT. in Journal of chemical theory and computation
Berardo E (2014) Modeling Excited States in TiO2 Nanoparticles: On the Accuracy of a TD-DFT Based Description. in Journal of chemical theory and computation
Berardo E (2015) Modeling the Water Splitting Activity of a TiO2Rutile Nanoparticle in The Journal of Physical Chemistry C
Berardo E (2013) Coupled cluster calculations on TiO2 nanoclusters. in The Journal of chemical physics
 
Description This grant enabled a consortium of researchers from four Universities to take forward scientific and engineering research using the computational infrastructure provided by the grant. The consortium were able to leverage the skills across the four sites and share new algorithms and results.
Exploitation Route The consortium has evolved from e-Infrastructure South to SES - Science and Engineering South as can be seen from the URL above.
Sectors Chemicals,Digital/Communication/Information Technologies (including Software),Education,Energy,Environment,Financial Services, and Management Consultancy,Pharmaceuticals and Medical Biotechnology
URL http://www.ses.ac.uk/
 
Description • To many SMEs, HPC is a new horizon disjoint form real-world applications. Part of lowering the boundaries to industry is demonstrating, through Case studies, the research made possible through the use of HPC and practical application to industry More than 10 high quality, case studies have been funded through this grant • The grant allowed the purchase of Audio Visual equipment to produce video podcasts 'in-house', removing the need to go through a 3rd party (much more expensive, £800 from 3rd parties for an basic podcast). Videos have been uploaded to the SES website, more will continue to be produced (see videos n http://www.ses.ac.uk/showcase/) These will continue to be produced - The Search for Extra-Terrestrial Life case study (http://www.ses.ac.uk/2015/12/02/hpc-adds-extra-dimension-search-extraterrestrial-life/) is currently being developed into a video article using this equipment. • In order to engage with SMEs the consortium have sponsored events including the Oxford ARC launch event. This was a public facing event, engaging not only researchers but industry and the public. • Produced the 'Barriers to HPC for SMEs' document (through UCL Enterprise) - shared with the other regionals centres and EPSRC and available online (see http://www.ses.ac.uk/high-performance-computing/ Link is at the bottom of the page to download from the site.)
First Year Of Impact 2015
Sector Aerospace, Defence and Marine,Digital/Communication/Information Technologies (including Software),Education,Energy,Financial Services, and Management Consultancy
Impact Types Societal,Economic
 
Description Accelerating Research for Industry event 
Form Of Engagement Activity A talk or presentation
Part Of Official Scheme? No
Geographic Reach Regional
Primary Audience Postgraduate students
Results and Impact The morning session was composed of presentations from the CfI members on their experiences of using GPUs, such as the challenges of porting different software codes to GPU architecture and the positive effect this achieved on accelerating their research. This included an enlightening talk on how GPU technology was used to speed up research into drug-docking and the potential success of anti-virals, specifically with regards to the H1N5 swine flu virus. This sparked a number of questions from the audience as to how their research activities could be impacted by the use of GPUs.

Presentations from an SME ("GPU in the Cloud") and one of the largest financial institutions in the UK ("GPU usage in Finance") on how they are using GPU HPC systems as a core technology within their organisations. Although GPU technology is not as widespread as CPU technology in research and business environments, it is no longer considered to be niche. NVidia provided insight into their technology roadmap which generated significant interest and discussion into the future of GPU technologies.

The event was productive in achieving its goal of raising awareness of GPU HPC and developing contacts within the academic and industrial sectors. Emerald has benefited from a sustained interest and growing user base with utilisation averaging over 80% for the past 12 months. Furthermore, it was useful for the CfI in understanding first-hand the needs and aspirations of their existing and potential users to implement refinements to the current service and inform strategic plans for the refresh of the system.
Year(s) Of Engagement Activity 2013