Ian Bush   (University of Oxford)

When did you start at the Centre and what was your first role here?

I started in April 2016 as an EPSRC Research Software Engineer Fellow (The Engineering and Physical Sciences Research Council, the UK’s main agency for funding research in engineering and the physical sciences), although I had previously worked within the ARC (Advanced Research Computing) Facility which helps researchers access advanced research computing facilities, locally, nationally and internationally. As an EPSRC Fellow, I am exploiting high end computational facilities to enable accurate modelling of a number of scientific processes, from the microscopic (such as how X-rays interact with in vivo proteins) to the macroscopic (for example the ITER project, a 10 billion Euro fusion power facility in France).

What is your background?

Ultimately I’m a chemist/condensed matter physicist, my degree is in the former and my doctorate is more toward the latter, but really the division is artificial. During my doctorate I had to do some coding to solve various models, and as time went by I got more interested in methods for solving the problem rather than the solution of the problem itself; in the end I was investigating and implementing totally different algorithms from that originally proposed for my project. From there I worked supporting and developing parallel computing for what is now the Science and Technologies Facilities Council Daresbury Laboratory, which carries out world leading research in areas such as accelerator science, bio-medicine, physics, chemistry, materials, engineering and computational science. Hence my interest in parallel computing, and since then I have been working on the development, optimisation and support of a number of packages in the materials science/chemistry area.

If asked for my niche, it would be that I couple good parallel programming skills with a good understanding of the scientific areas in which I specialise.

Summarise the research you are doing / your research interests in a few sentences.

The funding provided by EPSRC covers my post and a post-doc over a 5 year period. The theme running through the proposal is to push the scalability of software on the very highest end hardware, and so is very much based in high performance computing (HPC) and the exploitation of 10’s and 100’s of thousands of cores for the solution of scientific problems.

We will be developing a small set of codes to better utilise HPC, both in terms of scalability and in terms of solving scientifically exciting problems. These are mostly based in my traditional area of material science ( CRYSTAL , a computational tool for solid state chemistry and physics, the CRYSCOR program and DL_POLY , a general purpose molecular dynamics simulation package), but one is a new collaboration with the Culham Centre for Fusion Energy .