Software Engineering - In Support of the Exascale

The Software Engineer, the forgotten enabler of ... well everything nowadays! Wherever there is a computer there needs to be software, otherwise it is just a lump of silicon, metal and plastic. And wherever software is needed the man or woman you call upon is the Software Engineer. So whether it is your phone, tablet or PC, or your TV, toaster or washing machine, or a host of other appliances nowadays the Software Engineer is the person who makes it work. And good software engineering is hard! "Computer says no" and "Blue Screen of Death" are just two memes that indicate the frustration caused in modern life by software that does not behave as desired, and in turn demonstrates the need for quality software to make life, at the very least, just that little bit more bearable.

The Research Software Engineer is what it says, the Software Engineer operating in a research environment. These are the people who provide the crucial infrastructure that supports and enables much of modern research, for whether it be in the arts and humanities or the physical sciences or anywhere in between the computer is the crucial modern tool. So this funding is to support one such guy who, while not producing reams of papers himself, enables literally thousands of other researchers to do their work. In particular I work in High Performance Computing (HPC), possibly better known as supercomputing. Through this grant I'm going to develop a number of scientific applications so that they can not only use more effectively modern top end computing facilities, but also I will provide new capabilities within those programs so that brand new quantities can be calculated. So, for instance, modern supercomputers consist of tens or hundreds of thousands of individual computers all working together. Now we know from life how difficult it is to get a small group of people to all pull together to get something done at all, let alone well, my job is to achieve this with hundreds of thousands of workers all trying to solve a complex scientific problem in the most efficient way possible while getting the right answer. It's not easy, but that's what makes it fun!

The changes I will implement will benefit a very large number of researchers, the applications that I plan to work on (DL_POLY_4, CRYSTAL, CRYSCOR and GS2) have around 3,500 licensed groups in total and that number is growing daily. The subject areas enabled range from the modelling the microscopic, quantum described, structure of materials through looking at the dynamics of large macromolecules, right up to modelling fusion generation of power. Thus just one ultimate beneficiary is the ITER project, a 10 billion Euro experimental tokamak being built in France, and other areas include catalysts, pharmaceuticals, sensors, fuel cells, electronic devices, batteries and a host of others limited only by the researcher's imagination.

But it's not just coding! I've been in this game quite a while now and want to hand on my experiences to the new generation. It's becoming increasingly clear that with the more and more complex computational tools that are being used in research that there is a real skills gap in software, leaving that wonderful piece of hardware as just, well a pile of silicon, metal and plastic. So part of the funding is to train and produce training material for young graduate students who really need expertise in this area, but the opportunities to learn certain key aspects are missing.

So overall this is funding to provide the infrastructure to push at least part of the HPC landscape towards the 2020s, and with a bit of luck beyond!

The project will deliver impact to academic beneficiaries in conventional ways, including papers in both journals and conferences. However its main outputs will be software developments in a number of widely used software applications, DL_POLY, CRYSTAL, CRYSCOR and GS2, which between them have almost 3,5000 licensed groups worldwide. and the training of young researchers, primarily at CDTs. The managed software releases, as described in the Pathways to Impact document, will be available free to all UK academic researchers and will have gone through the standard software quality checks for each fo the applications in question. The training material will not only be physically delivers, it will also be made free available under a non-commercial creative commons licence. The fellowship will thus benefit a very large number of scientists in a wide variety of career stages by providing computational capabilities not found elsewhere and explaining how to use it. It will further benefit the authors of the codes, providing enhanced capabilities and scalability for their products. It will also benefit academics by raising the profile of the Research Software Engineer, thus supporting a culture of quality, sustainable software within academic research.

Outside the immediate HPC community the code developments will in time trickle down from the top end machines to those more commonly encountered through the evolution of both the hardware and software available to researchers. Similarly the training of students in the elements of HPC will benefit not only those that go onto use HPC in their day to day work environment as the insight it gives to how machines really work and the greater sympathy for how a software and hardware interact results in more efficient and usable software at all levels of computing.

In the wider community the number of potential beneficiaries is immense. The materials science applications (CRYSTAL, CRYSCOR, DL_POLY) all have obvious commercial application in a wide variety of areas, a very partial list being the chemical and pharmaceutical industries, catalysis, energy storage methodologies, solar cells, electronic devices, lasers and laser therapy, and high strength materials. Not unrelated to the exploitation of the new code in research and industry will be the awareness that this work was done in the UK, thus raising awareness of the capability within the nation in this area.

Finally I return to the point that the mere existence of an RSE post funded by a research council is a major step forward. This will not only raise the profile of a crucial part of the research infrastructure of the nation, it will also make younger researchers aware that there is a viable career path as an RSE, thus strengthening UK, and world, research, over the coming years.