Functional materials discovery enabled by N8 HPC

Professor Andrew Cooper FRS (Cooper Group, University of Liverpool) is the co-author of a new paper, published on Wednesday in the leading, scientific journal Nature. Important to his and his team’s research was the use of the regional N8 HPC.

Their work, in collaboration with Professor Graeme Day’s group at the University of Southampton, introduces the concept of energy-structure-function (ESF) maps and demonstrates their power for the computationally led discovery of new materials. It’s a challenge for computers to generate abstract chemical design hypotheses or rules of thumb that may be intuitive to chemists. Their research outlines that ESF maps could open the door to more autonomous computer-aided material design schemes in the future, which could be used to in the discovery of functional solids.

Dr Linjiang Chen, a research associate from the University of Liverpool who made use of N8 HPC for materials property calculations in this study was complimentary of the N8 HPC, stating:

“The N8 HPC facilities, together with the local UoL ones, shared the whole workload of over 1,000,000 serial jobs. The particular things we appreciate about N8 HPC include its impressive computing capability and capacity, simple and straightforward application procedure for access, and the extremely accessible and helpful local support team.”

The research was funded by the EPSRC and undertaken in the UK, at the University of Liverpool and the University of Southampton. The research was undertaken by a talented, international team of researchers hailing from the UK, Spain, Poland, Canada, China and the USA. You can read the paper here, on Nature’s website.

ARCHER Porting & Optimisation Workshop at University of Birmingham on April 4th

The EPCC working with the University of Birmingham has an excellent opportunity to receive one-on-one guidance and individually tailored advice from high-performance computing specialists about how best to make use of ARCHER. Attendees will be given accounts on ARCHER for the workshop, with dedicated access on the day to significant portions of the machine. The workshop is designed to see if ARCHER is for your computing needs, or as a way of helping driving your research forward. However the workshop aims to also tackle other F.A.Q including:

  • How can I port existing software – be it my own code or a third-party application?
  • How do I learn more about data management?

    The workshop is open to anyone wanting to use ARCHER and it is not restricted to current users. The workshop is free but there’s a preference to encourage applications from small teams of collaborators!

For more information and to register please visit http://archer.ac.uk/training/
The registration form allows EU residents to apply for a travel bursary of up to £100 – register by Friday March 10th to be considered.

Collaborations Workshop 2017

The Software Sustainability Institute’s Collaborations Workshops series brings together everyone from the research software community from managers to funders and this year is looking like no exception. Boasting a diverse and well rounded set of events this year’s theme will be The Internet of Things (IoT) and Open Data: implications for research. All members of the research software community are invited to discuss and attend the Collaborations Workshop 2017 (CW17) on 27th-29th March, in Leeds. With Microsoft as their primary sponsor and featuring key note speakers such as: Usman Haque (the founder of Umbrellium) and  Tom Forth ( founder of imactive) the event is set to be both eye-opening and entertaining. As well as that with there are over 30 lightning talks planned, discussions with speed blogging, ideas sessions, networking, a social programme, Hackday and prizes will all take place at the breathtaking  Leeds University Business School. Sounds interesting? Follow this link to register for the event. Furthermore the primary sponsor Microsoft, have very kindly offered free IoT kits and Cloud time to the first 100 to registers! So don’t wait, register now!

Hartree Centre’s HPC access programme now open

rsz_hartreecentreThe Hartree Centre is offering you the opportunity to utilise their cutting edge HPC technology, Intel® Xeon Phi™, in order to stimulate your research. The Intel Xeon Phi (Knight’s Corner generation) is an accelerator co-processor using a many core architecture; with greater parallelism and larger number of cores (84) to make it the ideal development platform for you to start preparing your code or to get your results quicker. Sound interesting? All you need to do is download and fill out the application from their site, and return it to the Hartree Helpdesk (hartree@stfc.ac.uk) before Friday February 16th. If successful, the Hartree Centre will offer you free usage of the computing resources between Monday February 27th and Friday May 26th. However, they will not provide any support or development effort to your project, so come prepared! The centre’s license is for academic use only so sadly, no commercial work can be utilised on the platform. Best of luck!

New Approaches to Atomistic & Quantum Simulation of Materials Event Feedback Form

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We want to thank everyone who attended the New Approaches to Atomistic & Quantum Simulation of Materials Event in York on 6th January 2017. We are grateful to the 50 attendees and speakers travelling from all 8 of the N8 institutions to present their research early on a January morning. Not only did the event promote the research undertaken at the N8 universities but how essential the N8HPC is to this research. We would really appreciate anyone who attended this event to fill out THIS feedback form so we are able to improve the experience for our next event!

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