Thomas: A year of materials and molecular modelling research

In 2016, the EPSRC made a £20 million investment in six new centres of computing excellence with the aim of reinvigorating the national e-infrastructure landscape. Thanks to our excellent track record delivering and supporting HPC services, UCL were selected to deliver the new HPC facilities supporting one of these centres: The Materials and Molecular Modelling Hub based at the Thomas Young Centre. In April last year, we launched Thomas, the first of the new platforms to go live, and we can now look back at Thomas’s first year in operation and consider its impact.

Part of the benefit of EPSRC’s decision to base each of the six so-called “Tier-2” centres around specific research domains is that it has encouraged experimentation with a range of different architectures such as the GW4’s Isambard platform which uses ARM CPUs, or the JADE platform for data science which supports machine learning with GPU accelerators. Thomas’s architecture is more conventional in that respect, but is tailored specifically towards the small-to-medium sized parallel jobs favoured in molecular modelling by providing multiple blocks of closely linked compute nodes. In numbers, this amounts to a total of 720 compute nodes (20 blocks of 36 nodes with one to one high speed interconnect), each with 24 cores, 128GB of RAM and 120GB of local solid state storage.

Since its launch last year, over 350 researchers from around the UK have logged on to Thomas and submitted jobs, and together they are clocking up an average of over 12 million core hours per month. To put it into context, that’s the output of over four thousand typical desktop PCs working non-stop. When you consider that many of these users have migrated their work from other platforms such as UCL’s Legion and Grace clusters, the extra resources Thomas brings actually benefit the whole research community by freeing up space on those platforms.

As an early adopter of Thomas, Michail Stamatakis from the Department of Chemical Engineering at UCL used the new resource to help discover a catalyst that can help convert methane into more useful hydrocarbon based chemicals: “Our latest work on methane valorisation, which appeared in Nature Chemistry, has received widespread publicity, for instance it has been picked up by at least 17 news outlets worldwide” says Dr Stamatakis. With over £1.3 million of research income from projects which rely heavily on the availability of adequate HPC facilities, the launch of Thomas could not come at a better time for Michail. And, with another research project featuring on the front cover of the Journal of Physical Chemistry Letters recently, it looks like researchers like Michail are already capitalising on this new HPC resource.

To celebrate Thomas’s first year in operation the Materials and Molecular Modelling Hub recently held a conference at UCL to celebrate the world-class science taking place at the centre. The conference attracted an impressive line-up of prominent international and UK based speakers, with over 100 people joining in the discussion about recent successes and the future prospects for HPC and materials modelling. A theme picked up by several speakers was the role that research software engineers have to play in supporting cutting edge computational research, with the diversification of architectures used in scientific computing in particular presenting both an opportunity and a challenge requiring investment in new and refactored software.

Looking back on a successful first year in operation, Research IT Services’ Head of Research Computing, Peter Maccallum is justifiably proud of the impact Thomas is having:

“The UCL-hosted Thomas Young machine has been in operation for over a year providing a resource for UK researchers in the computationally intensive field of materials modelling and has been producing high quality science results throughout that time – clearly demonstrating the value of the EPSRC-funded tier 2 computing programme to UK academia and industry.”

To find out more about access to Thomas and the other EPSRC funded Tier-2 HPC platforms, see the hpc-uk website.

We were sad to learn that, Professor Alessandro De Vita, a Director and one of the original founders of the Thomas Young Centre passed away last week. The Research IT Services department would like to extend our condolences to Professor De Vita’s friends and family.