Hartree Centre success stories- high performance computing for industry

Following the development of a virtual prototype study at the Virtual Engineering Centre (VEC), the collaborative expertise and access to the Science and Technology Facilities Council’s (STFC) Hartree Centre’s new visualisation suite has enabled Bentley Motors to integrate the use of virtual models into their new product development process, improving design at an early stage when changes are less costly.

Work with usThe Hartree Centre is an industrial gateway toworld-class high performance computing (HPC) and simulation technology.

A research collaboratory in association with IBM and underpinned by more than £37.5m of government funding, it is home to the UK’s most powerful supercomputer dedicated to the development, deployment and demonstration of new software, enabling new HPC collaborations that promote UK economic growth.

Working with the Virtual Engineering Centre, in which it is a partner with the University of Liverpool, the Hartree Centre uses modelling, simulation and visualisation facilities to enable business growth and competitiveness.

For more information about how your business could benefit from working with the Hartree Centre:Tel: +44 (0)1925 603708Email: [email protected]: @HartreeCentre @STFC_B2B

Supporting new product design at Bentley

The challenge Definitive British luxury car manufacturers, Bentley Motors are dedicated to developing and crafting the world’s most desirable high performance cars.

Bentley was keen to work collaboratively with the VEC to assess the value of integrating Virtual Reality (VR) and high fidelity simulation into their product development process. If proven, they were keen to integrate the technology into their existing design process utilising the Hartree Centre expertise and specialist facilities for future product development programmes.

The solutionSharing engineering data on their flagship model the Mulsanne, Bentley and the VEC developed a unique framework to evaluate the assessment, verification and integration of VR technologies and immersive environments. Through the integration of key software into a fully tracked 3D immersive environment, verification studies were undertaken on existing design. The studies demonstrated that utilising the expertise and technology available provided a platform for robust decision making and supported improvements for design.

Due to the success of this project, Bentley engineers have now adopted this approach for the development of their next generation products. Using the framework provided by the VEC, Bentley have been able to utilise the new-state of- the-art visualisation suite facilities at the Hartree Centre for its new development programme.

The benefitsThe Hartree Centre visualisation system enabled Bentley Motors engineers to create new vehicle models virtually, providing a powerful design review tool. This has enabled Bentley to speed up product development times through better understanding of design data, reducing the number of physical prototypes required, leading to reduced costs and eliminating the need for late stage modification.

www.stfc.ac.uk/hartree

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The Hartree Centre is an industrial gateway to world-class high performance computing (HPC) and simulation technology.


Working with the Virtual Engineering Centre, in which it is a partner with the University of Liverpool, the Hartree Centre uses modelling simulation and visualisation facilities to enable business growth and competitiveness.

For more information about how your business could benefit from working with the Hartree Centre:

Tel: +44 (0)1925 603708

Email: [email protected]

Twitter: @STFC_B2B

The Science and Technology Facilities Council’s (STFC) Hartree Centre is committed to breaking down the technical barriers that can prevent SMEs in the software industry from reaching their full potential.

The challenge For companies seeking to streamline their R&D process, high performance computing (HPC) opens doors that no other technology can. The ability to process large amounts of data quickly and accurately can save manufacturers a great deal of time and expense by cutting down the amount of prototyping required to get to the finished product. It is this capability which is important to organisations such as FlowHD , an independent software vendor (ISV) which provides R&D support software, such as computational fluid dynamics applications, to manufacturers who use them to carry out advanced R&D. For SMEs like FlowHD, it can be difficult to access HPC facilities – and extremely difficult to implement a HPC infrastructure of its own – due to the high costs associated.

The solution This is where the Hartree Centre can help. Not limiting itself to open source software, the Hartree Centre also allows ISVs to put their own codes onto the enCORE platform – via a HPC on-demand service model managed by Hartree partner OCF – in order to cater for their customers and provide a more efficient service. In house HPC experts are also on hand to help in areas such as Computational Engineering, code optimisation and algorithmic development, meaning that ISVs have access to additional resources to meet their requirements to harness the power of HPC.

The benefitsThe Hartree Centre’s open approach allows both co-providers and their customers to harness and benefit from more powerful computing capabilities than they would otherwise be able to access. The ISVs are able to supply a wider a range of their target market without having to invest all their capital into building a costly infrastructure, while their customers benefit from the improved service and its ability to speed up their R&D, increase its competitiveness and reduce the cost of testing. The Hartree Centre’s assistance ensures that SMEs like FlowHD are free to grow and become more profitable at a faster rate than ever before.

Breaking down barriers for independent software providers


“Working with the Hartree Centre and OCF’s enCORE service has helped us to work with large industrial organisations and their supply chains, by providing us with access to some of the most powerful computing infrastructure in the UK, whilst allowing us to retain control over our costs, and without the need for large-scale capital investment within FlowHD” – Matt Hieatt, Director, FlowHD

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Working on behalf of a client in the economically vital coastal reclamation and development sector, HR Wallingford have harnessed the unique high performance computing (HPC) capabilities at the Hartree Centre to generate super-fast insights into potential erosion threats to a proposed coastal residential and recreational development in the Middle East.

The challenge Any investment in a new residential and recreational development demands an accurate and thorough up-front assessment of the potential risks involved. Developments on or close to the coastline come with the added risk of potential land erosion threat caused by the local wave regime. Civil engineering and environmental hydraulics specialist HR Wallingford were contracted to clarify the severity of threat to a proposed development in the Middle East The inevitable limitations in HR Wallingford’s in-house computing resources, however, placed substantial constraints on the time allowed to complete the necessary computer modelling exercise. The data generated by this exercise would be crucial to establishing whether the development would be practicable and affordable to insure – and, in view of the commercial pressures involved, the client needed to resolve this issue as fast as possible.

The solution HR Wallingford arranged to harness the extraordinary computing capabilities of ‘Blue Wonder’ at the Hartree Centre, an IBM iDataPlex cluster with a total of nearly 8200 data-processing cores. This cluster offers exceptional performance in parallel processing, enabling large numbers of modelling runs to be undertaken concurrently, rather than one after another. This slashed the amount of time needed to run 20 years of wave and wind data using TOMAWAC, a 3rd generation wave transformation solver developed by a European Consortium including energy company EDF in France, government agency BAW in Germany and HR Wallingford and STFC in the UK. Scripts specially developed by STFC for HR Wallingford, designed to enable this software to perform parallel simulations on high-end computing resources, were loaded onto the Hartree Centre infrastructure to enable the process to be carried out.

The benefitsThe outcome was not only a better understanding of local wave behaviour in terms of key physical phenomena such as wave propagation, refraction, shoaling and their implications for coastline erosion – crucially, the required data was also produced significantly faster than would have been possible using conventional computing resources. As a result, HR Wallingford were able to deliver their findings and interpretations to their client much quicker. This equipped the client to reach appropriate decisions in a timely and cost-effective manner – a critical benefit in the highly competitive coastal residential and recreational development sector in all parts of the world.

Identifying wave erosion threats to coastal property development


Collaborative expertise and access to supercomputing facilities has enabled Hartree Centre partner, the Virtual Engineering Centre (VEC) to develop Computer-Aided-Engineering (CAE) process templates and optimisation methods to support future designs for Jaguar Land Rover.





Accelerating product design and development at Jaguar Land Rover

The challenge World class automotive company Jaguar Land Rover’s approach is to seek opportunities in technological developments and expertise to continually improve their development process and product performance. Jaguar Land Rover and the Virtual Engineering Centre combined their expertise in the development of scientific workflows, enabling them to optimise their modelling and simulation processes, incorporating multiple disciplines and regression methods.

The solutionAn integrated CAE process for maximizing vehicle performance in pedestrian safety according to the EuroNCAP standards subject to structural stiffness constraints was developed by the Virtual Engineering Centre, using scientific workflows connected to high performance computing resources. Hundreds of design variants were created, invoking powerful modelling tools though automatic procedures, allowing the extensive exploration of the design space and vehicle’s performance. Regression techniques, implemented by the University of Liverpool, were used in optimisation workflows, leading to an optimal design.

A key enabler of this effort was the seamless access to the UK’s largest supercomputing facilities provided by the Hartree Centre, which is based at the Science and Technology Facilities Council (STFC) Daresbury Laboratory.

The benefitsVirtual engineering allows organisations to investigate the performance of products in the early stages of their design process, minimizing the use of physical prototypes and leading to considerable reductions in time-to-market and manufacturing costs.

Elements of the developed workflows have already been adopted by Jaguar Land Rover into their modelling process. Through this collaboration, Jaguar Land Rover was able to achieve a tenfold increase of the investigated complex scenarios, using more than 3 million core-hours on the Hartree Centre’s cluster, Blue Wonder. The Virtual Engineering Centre provided fast interpretation and manipulation of thousands of results, as well as improved designs, using accurate numerical methods.


Researchers at Lancaster University are using the supercomputing capability of the Hartree Centre to accurately simulate the flow of complex fluids to improve oil extraction techniques.

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New processes emerging for more economical oil extraction

The challenge High oil prices, growing demand and few new field discoveries mean the need to find better oil extraction techniques is increasingly urgent. Within the oil industry, there is great interest in in stabilising flows through oil reservoirs to enhance extraction. However, efficiently modelling oil flow in reservoirs can be complex and time consuming due to the intricate geological environment and high pressures involved, and so these multifaceted calculations require a compute intensive capability. The grand challenge is to accurately simulate the flow of complex fluids through pores with length scales that are more similar to the porous media encountered in real oil fields.

The solution To simulate the complex fluid at a sub-micron scale, the team first modelled a single molecule dispersed in a small number of water molecules. These atomistic calculations are computationally expensive – meaning they take a great deal of computing power to process – but are necessary to produce atomistic-scale parameters that can be used as input for larger, ‘meso-scale’ molecular dynamic simulations. This approach makes it possible to maintain accuracy when scaling up the calculations, without expending large quantities of unnecessary computational resources. Researchers used a suite of packages developed at Daresbury Laboratory in their calculations to translate the simulation from the ‘atomistic-scale’ (DL_POLY) to ‘meso-scale’ (DL_MESO). Parameters from the meso-scale were then utilised in continuum models to approximate the flow of oil.

The benefitsUsing high performance computing, simulation and exploiting key computational chemistry technologies, the researchers managed to significantly shorten the time taken to carry out the calculations. Access to the optimised parallel architecture at the Hartree Centre was crucial to achieving the sub-micron scale parameters the scientists required. The ability to present unique, leading edge results at a lower R&D expenditure has also greatly improved the competitiveness of the group and this study is significant for the oil industry as it may lead to new strategies to stabilise flows through reservoirs with the subsequent enhancement of oil extraction processes.


“Despite having access to an excellent high performance cluster at Lancaster, we found that the existing capability of the cluster would have resulted in a time frame for our calculations that was far in excess of the time available. The Hartree clusters enabled us to use higher levels of parallelisation and cut down the calculation time considerably.” – Dr Steven Bailey, Research Fellow, Lancaster University

The Met Office is taking advantage of the Science and Technology Facilities Council’s (STFC) Hartree Centre’s expertise in high performance computing to help develop their next generation weather forecasting and climate prediction model.

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The Science and Technology Facilities Council (STFC) keeps the UK at the forefront of international science and tackles some of the most significant challenges facing society and industry.

We collaborate with industry, the research community and government to develop business opportunities arising from our world-leading science and technology.

The STFC Harwell Imaging Partnership connects businesses with imaging capabilities and technical expertise from the research community to stimulate innovation and business growth. Capabilities supplied include microscopy, tomography and ‘functional imaging’ using X-rays, neutrons and lasers.

For more information about how your business could benefit from working with the Harwell Imaging Partnership:

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Developing next generationclimate and weather forecasting models

The challenge Severe winter weather experienced in the UK over the last couple of years reduced the UK’s GDP by 0.5%, and resultant travel disruption cost the UK economy £280 million per day (House of Commons Transport Committee Report). The weather has a huge impact on our lives, affecting transport, agriculture, energy use and leisure. The Met Office are world leaders in weather forecasting and climate prediction and run a sophisticated and complex unified forecasting and prediction code on high performance computers.

The solution The GungHo project has been set up to design and build the heart of the Met Office’s next generation software, known as the dynamical core, using algorithms that will scale to millions of cores. The software is being written so that it can be configured to run efficiently on the different styles of next generation computers. The project is a collaboration between the Met Office, STFC and academics funded by the Natural Environment Research Council (NERC). The new code is anticipated to replace the dynamical core of the Met Office’s Unified Model (UM) from around 2020. The UM is the principal UK tool for weather and climate prediction - also used by other national weather services including Australia, South Korea, India, New Zealand, South Africa and the U.S. Air Force Weather Agency.

The benefitsIn less than a decade, we will be using supercomputers that are thousands of times faster than any existing system. The ability to harness the power of these next generation computers for weather and climate prediction will mean more accurate forecasts to help us to better deal with severe weather and adapt to climate change, maintaining UK leadership in environmental prediction.

Weather and climate related natural hazards are associated with huge economic losses and hence ability to predict these events is of great economic value. The rapidly developing “climate services” agenda involves major new economic opportunities for the UK. This action is essential to ensure that the UK has the predictive tools to play a leading role in these developments.


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Twitter: @STFC_B2B“The Met Office is at the forefront of scientific developments in weather forecasting and its forecasts are ranked in the top two national meteorological services in the world. This project between the Met Office, STFC’s Hartree Centre and NERC will ensure that the UK continues to benefit from the best science and advice available.”– Andy Brown, Head of Foundation Science at the Met Office

http://www.metoffice.gov.uk

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The UK’s National Physical Laboratory (NPL) is developing a new framework, alongside international partners, for accurate materials simulation using the supercomputing power of STFC’s Hartree Centre.

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Building next generation materials simulation tools with NPL

The challenge Materials simulation is of growing importance to both industry and the scientific community, as it can be used to save costs in product development by predicting materials properties where experiments are difficult or uneconomical. At NPL, materials simulation is becoming a key tool used in measurement science to aid data interpretation. Simulations on a fundamental level involve electrons and atoms. Electrons are fast, requiring quantum mechanical description, while atoms are significantly slower and described using classical dynamics. Developing complex multiscale methods which combine both quantum and classical parts is one of the biggest challenges in modelling.

The solution A unique partnership between the UK’s National Physical Laboratory, IBM Research, the University of Edinburgh and the Hartree Centre has emerged to develop a radical new strategy for materials simulation based on a coarse-grained electronic structure that dramatically improves the accuracy of classical simulations at a fraction of the cost of full quantum calculations. The team has now successfully demonstrated the method for a number of test cases, impossible to tackle using other approaches, which they ran using the Hartree Centre’s advanced supercomputing facilities.

The benefitsThese innovative new methods help scientists to understand and describe the complex interactions between atoms and molecules, and how they are linked to a material’s properties. These links can be exploited in the design of improved processes to handle such materials, providing long-term benefits to both fundamental research organisations and private businesses, initially focussing on biochemical and biophysical fields. The success of this project has the potential to enable and increase the accuracy of materials simulation over a much wider range of conditions and environments. For industry this would mean less physical trials for systems in order to reach the optimum configuration, which increases productivity and reduces wastage of time and resources in the early testing stages.


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“NPL’s strategy commits us to delivering excellent science to maintain its national and international status as a leading National Measurements Institute. Improving the accuracy of the model predictions is a critical step in developing innovative approaches to measurement challenges. Without the HPC computing capabilities of the Hartree Centre we wouldn’t be able to complete our mission.”

– Vlad Sokhan, Principal Research Scientist, NPL

The Science and Technology Facilities Council’s (STFC) Hartree Centre has demonstrated the value of polymer modelling to Sun Chemical, the world’s largest supplier of printing inks, pigments and coatings.

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Enhancing packaging R&D methods with clay-polymer modelling

The challenge Sun Chemical is recognised as a leading source of innovation to various industries including publication and packaging. The company is committed to creating solutions that improve productivity, create new revenue opportunities for customers, and contribute to a more sustainable future – and as such is continually looking for innovative new ways to advance its products and services. The primary function of packaging is to protect its contents, for example, keeping a food product fresh, by separating it from external environmental factors such as moisture and oxygen. Though perhaps not an obvious choice, clay particles show promise as an effective, inexpensive candidate to use in coatings to improve this barrier. For Sun Chemical to implement new packaging solutions, they require efficient and cost effective ways to test the potential new materials.

The solution STFC’s Hartree Centre, alongside partners Durham University and University College London (UCL), conducted a pilot study with their technical capabilities to introduce Sun Chemical to computational modelling as a method of testing new materials. The project, part-funded by METRC, allowed researchers to observe how clay particles disperse in a solvent-polymer mixture at the molecular level. Researchers designed new dispersions or packaging candidates in-silico, and were able to accurately predict how they would behave before advancing to the real-life testing stage.

The benefitsWith computational chemistry modelling, rather than merely seeing the result, scientists can observe what happens to individual molecules. This means they gain an insight into not only the “what” but also the “how” and “why” of a process. Along with providing more useful results, this method is also much more time and cost effective, as it reduces the need for physical prototyping and experiments. Introducing savings to just 5% of the global food barrier packaging market with an environmentally friendly clay-polymer technology would be worth around £150m of new business to Sun Chemical. The Hartree Centre and academic partners have proved the value of computational chemistry and simulation to Sun Chemical, who now have the potential to utilise the method in future R&D.


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“With this kind of advanced modelling, you can watch what happens on an atomistic level so you really understand the reasons behind it, rather than just seeing the end result. In a real-life experiment, you see whether it works, but you don’t see why. Sun Chemical now has the knowledge to benefit from these techniques in future R&D.”

– Sebastian Metz, Computational Chemist, STFC

Tech-X Corporation has accessed the high performance computing (HPC) facilities at the Science and Technology Facilities Council’s (STFC) Hartree Centre to accurately simulate particle beams of a novel next generation accelerator prototype.

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Smaller, affordable particle accelerators for healthcare and security

The challenge Particle accelerators can be used in many industries as a source of controlled X-rays for applications such as medical imaging and security scanners. Current cost, weight and space requirements act as barriers to wider industry adoption of these existing technologies. Novel, smaller accelerator technologies would have the potential to revolutionise areas such as cancer treatment and national security, so finding a way to make existing technologies smaller is a high priority. These novel acceleration techniques currently fall short of conventional ones in the creation of particle beams with appropriate characteristics. If scientists could address this issue, it would enable the creation of novel accelerators that do the same job as conventional ones but in a smaller space.

The ability to rapidly prototype experimental designs for these novel accelerator technologies relies heavily on accurate accelerator beams simulations, which cannot be achieved without international class, high-resolution computation such as that of the Hartree Centre.

The solution Tech-X have a base at the Sci-Tech Daresbury campus alongside STFC’s Hartree Centre and Accelerator Science and Technology Centre (ASTeC). Specialising in the simulation of plasma and electromagnetic phenomena on leadership class computers, Tech-X have recently combined their beam modelling expertise with the Hartree Centre’s compute intensive capability to help university researchers reduce the use of approximations in their beam models. This increases the accuracy of the models to help design higher quality beams.

The benefitsThis project could eventually facilitate the development of next-generation ‘table-top’ accelerators. For businesses in the medical and security industries, this would add value by breaking down the size and cost barriers of accelerator-based R&D. Companies that might have previously considered these barriers too high could then develop smaller and more cost effective products. More versatile accelerator technology will also provide social and economic benefits by enabling the development of more convenient and portable medical imaging capabilities to provide cheaper treatments with better outcomes. There is also the potential to develop more efficient security scanners to increase safety and reduce processing times for users of airports, international train stations and other high security establishments.


The challengeInventing, making and selling home and personal care products is more complex and time consuming than often imagined. The level of complexity of Unilever’s product portfolio has been compared to that of designing a Boeing 747. Just one example is the challenge of formulating a fabric conditioner. This product tends to be unstable, especially when it is shipped to very cold or very hot countries. Traditional stability tests, on the laboratory bench, tend to be boring and very time consuming, typically taking 8 to 12 weeks. However, the comparable test on a supercomputer takes only about 45 minutes.

The solutionUnilever now has a base at the Hartree Centre at STFC Daresbury Laboratory, home of the UK’s most powerful supercomputer. The partnership with the Hartree Centre gives Unilever R&D a competitive edge by harnessing the power of supercomputers to accelerate the product discovery process. For example, a computer formulation tool will help scientists at the bench pre-screen a number of possible ingredients, so they can focus on fewer and better experiments when designing a new product. The high performance computing capabilities at the Hartree Centre are helpfully coupled with a specialist 3D visualisation suite, which Unilever product developers can use to explore the data and see correlations that are otherwise elusive to the eye.

The benefitsFor a fast moving consumer goods company, speed is all that matters, especially when it needs to put on the market hundreds of new products every year. Today, “to out-compute is to out-compete”. Speed is what gives a company like Unilever the competitive advantage.

Unilever is taking advantage of the STFC Hartree Centre’s expertise in high performance computing (HPC) to model how key ingredients of typical home and personal care products combine to structure everyday liquids.





Accelerating the product discovery process at Unilever

“The Unilever R&D strategy commits us to a digitally enabled future of eScience and big data. Our partnership with STFC will give our R&D community a powerful competitive edge. When we have the HPC computing capabilities of the Hartree Centre fully integrated with our global strategic science partnerships, we’ll be able to tackle even bigger scientific challenges and unlock breakthrough innovations faster.” – Jim Crilly, SVP Strategic Science Group, Unilever


The challenge Flexible, strong and an exceptional electrical conductor, graphene has vast potential as an interfacing material that could revolutionise the world of nanoelectronics. Silicon has reached its physical limits, so current research is homing in on techniques to integrate graphene with other two-dimensional materials for use in future nanoscale devices. A successful future for graphene-based devices requires an understanding of the material ’s quantum mechanical behaviour – which means interpreting physical interactions at the atomic level. Aberration-corrected scanning transmission electron microscopy was used at SuperSTEM, Daresbury Laboratory, to observe chemical bonding between metal contacts and graphene. The challenge was to provide a fundamental theoretical explanation of these observations.

The solution In order to capture the subtle physical mechanisms taking place at the interface, the Hartree Centre provided the group from The University of Leeds with the intensive computational capability required to create accurate simulations. The simulated phenomena gave the scientists increased physical insight, predicting that metal dopants on graphene quickly migrate across the clean regions of the lattice and bond preferentially to edge sites and defects. This confirmed what they had observed using SuperSTEM, and allowed them to understand why it was happening at the atomic level. The results showed that graphene is chemically inert on its pristine regions, but highly reactive on edge sites and defects.

The benefitsA greater understanding of graphene will promote its potential future implementation into nanoelectronic circuits. This project allowed researchers to investigate how metal atoms bind or react with graphene, acquiring fundamental knowledge which will help to determine how graphene could work with metal contacts in electronic devices. Industrial applications include the potential for increasingly faster nanoelectronic technology in any device that uses a transistor, with researchers also looking into other potential applications in solar cells. If graphene could be used to create faster circuitry in electronic devices, or to improve the quality of solar cells, it could lead to cleaner, more efficient technology and boost the UK’s competitive edge in electronics and associated high-tech fields.

The Institute for Materials Research at The University of Leeds has been investigating connecting graphene to metal contacts in electronic circuits using the simulation capabilities of the STFC Hartree Centre.

Graphene to accelerate new developments in nanoelectronics


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“The Hartree Centre was vital to the success of our research. Without it, the project could not have been done – and not such a high standard. It is particularly useful to have access to both the HPC capabilities and expert support for the optimisation of code, enabling the machines to be used to maximum potential. It is also conveniently available a stone’s throw from Manchester’s new £61m National Graphene Institute.”

– Andrew Scott, Senior Lecturer, Institute for Materials Research, University of Leeds

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Hartree Centre success stories- high performance computing for industry