Accelerated discovery of two crystal structure types in a complex inorganic phase field enabled by N8 HPC

Professor Matthew Rosseinsky (alongside a group of researchers from the University of Liverpool) is the co-author of a new paper, published on June 7th in the leading journal, Nature. As well as their use of the national HPC service, ARCHER, important to the Rosseinsky group’s research was their use of the regional N8 HPC.

The work of Dr Rosseinsky’s group at the University of Liverpool has led to a development of a computational tool that combines human-like chemical understanding and knowledge with ab initio methods. Using the tool, they predict and synthesise complex metallic oxides with entirely new crystal structures.

Dr Matthew Dyer from the University of Liverpool who made use of N8 HPC as part of their research was hugely complimentary of the service, stating:

The computing resources available to our group through the N8 HPC consortium made an important contribution to the calculation of energy versus composition plots which guided experimental synthesis to regions of compositional space likely to contain new materials. This accelerated the discovery of two new phases in the Y-Sr-Ca-Ga-O phase diagram, both with new crystal structures which do not belong to previously reported crystal structure types.

Their research was funded by the EPSRC and undertaken at the University of Liverpool. The Rosseinsky group’s research targets the synthesis of new materials, in order both to discover new physical and chemical properties for improvement in our fundamental understanding in sectors such as separation and catalysis, storage and generation and communications and separation. You can read the paper here, on Nature’s website.

ARCHER2 Information Gathering Survey

Do you want to help shape the future of ARCHER? Then here’s your chance! ARCHER is looking for potential users and, more particularly, software developers to express their
thoughts on what the service might become in the future. EPSRC and NERC welcome input from HPC communities, users and stakeholders to help understand the scientific and HPC needs of our communities. By participating in this survey, you are helping to define the requirements of the successor to the current service, ARCHER. The survey can be accessed here and will close at midnight on Sunday 25 June 2017, so don’t hesitate to respond!

N8 HPC: Polaris reduced availability 25th and 27th April

N8 HPC will be affected on Tuesday 25th and Thursday 27th April by maintenance work on the chilled water system which is used to cool it.

It’s worth noting that Polaris will be considered “at risk” on those days. Furthermore, there may be periods where commands like “qstat” & “qsub” will fail and there may be pauses when accessing files while they apply operating system updates.

Additionally, the compute nodes will be unavailable on the 27th April and will be drained of jobs ahead of the work.

Please accept our apologies for the impact this might have on your research. If you have any problems or concerns, please get in touch via our Twitter @N8HPC

Call for Access to the European HPC Service (PRACE)

15th Call for Proposals for Project Access 
PRACE has recently announced its 15th call for proposals for Project Access. The current call provides access to various European Tier 0 systems from Bull, Cray, Lenovo and IBM. These comprise of a mixture of standard X86, Knights Landing and GPU platforms. Joint submissions from academia and industry are particularly welcome. Projects can involve single runs that scale on large numbers of cores (or accelerators) or analyses that require many runs on fewer cores (ensemble simulations). The deadline for submissions is 30th May 2017. Further details regarding the call can be found here.

Note that PRACE 2.0 (the second phase of the service) was recently launched and access to UK researchers is currently not affected by Brexit. The service comprises of 5 hosting partners who provide access to machines and 17 general partners who contribute to the operational costs. Of the general partners, the UK makes the largest yearly financial contribution to PRACE and therefore the research councils (EPSRC, BBSRC, NERC) are keen to see a return on this investment.

5th SHAPE Call
In addition, SHAPE is another PRACE initiative that aims to promote HPC uptake in SMEs. Academics and SMEs can apply together through a joint project. As well as access to PRACE systems, projects benefit from contributed PRACE support. It is strongly recommended that you contact the SHAPE team to discuss your proposal before submission. Further details regarding the call can be found here.

Good luck!

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.

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