Faces of HPC: Gabriele C. Sosso
Gabriele C. Sosso is an Assistant Professor in Computational Chemistry at the University of Warwick. There, he researches the effect of water freezing into ice in biological matter. The formation of ice is important in many different fields such as atmospheric science and cryopreservation, so he uses HPC regularly to try and solve the problem of how and why ice forms – by means of atomistic simulations.
Gabriele is from a small village in Italy and has always been extremely curious about science. Throughout his career, he has had the opportunity to work with a large number of HPC facilities all over the world.
Tell us a bit about yourself – where you’re from, what you’ve studied and where, and what some of your outside interests are.
I obtained my PhD in Nanostructures and Nanotechnologies at the University of Milano-Bicocca, not too far away from my hometown - a rather small village in the middle of Northern Italy. I have always been keen on the theoretical and computational aspect of what I now refer to as "physical chemistry". Perhaps a rather loose definition, which however captures the fact that my research is positioned at the boundaries between physics, chemistry, and materials science. Science aside, I have been involved with all sorts of sports since I was a kid. Currently, I mostly race triathlons - I find endurance sports to be incredibly effective in clearing my mind...
What is your current job? Describe what you do in HPC. Is this your main interest, or something you fell into?
I have recently been appointed as Assistant Professor in Computational Chemistry at the University of Warwick - a terrific place to be and to do research. The vast majority of what I do (broadly speaking: molecular simulations) requires HPC facilities - something I have been familiar with since the very start of my academic career. I have been lucky enough to get access to quite a respectable number of HPC European facilities, and I followed the evolution of the latter closely.
How did you become interested in HPC? Briefly describe your path into HPC.
As an undergraduate student, I undertook a project involving a few calculations (ab initio molecular dynamics simulations) which already required substantial computer power. This is how I came to know and utilise the CSCS (the Swiss National Supercomputing Centre), a HPC facility I still use today. As I slowly moved from ab initio simulations to large scale classical molecular dynamics simulations, I got access to other facilities such as the BSC (Barcelona Supercomputing Centre), the CINECA (Italian National Supercomputing Centre), the JSC (Jülich Supercomputing Centre) and – last but not least! - HECToR, the predecessor of ARCHER. During my postdoctoral experience, I was also awarded a Visiting Fellowship at the Max Planck Institute for Polymer Research by the HPC EUROPA2 Pan-European Research Infrastructure (Project No. 228398), which granted me the possibility to access HECToR as a beta tester... happy days!
Is there something about you that’s given you a unique or creative approach to what you do?
I am exceedingly curious. This impacts the way I do research in that I am determined to get to the very bottom of the problem at hand.
Were there any challenges when you first entered the field? How have you overcome these, or do they continue to challenge you?
I have to admit I have always benefited from the best HPC facilities available at any time. I have also been lucky enough to follow a relatively straightforward career path. A practical challenge that I faced when I first entered the field of computer simulations of heterogeneous ice nucleation was the fact that the computational techniques available were simply not fit for purpose. This is something I took care of by carefully tailoring such techniques to that specific problem. The result turned out to be an incredibly expensive (in terms of computer time) computational framework, which I could apply only thanks to the access to a dedicated HPC facility - ARCHER.
What’s the best thing about working in HPC?
The possibility of pushing the boundaries of the field, by performing ever-demanding computer simulations thus creating cutting-edge research with the potential of practical impact.
If there’s one thing about HPC you could change, what would it be?
These days computational science has become really specific. Each research group needs tailored computing resources. I suppose one thing I would change about the HPC is the diversity of the facilities themselves - which should be able to provide a wide range of computational possibilities (serial jobs, massively parallel jobs, GPUs, hybrid MPI/OpenMP/GPU nodes...) within the same facility.
What’s next for you in HPC – where does your career lead you?
As a recently appointed Assistant Professor, I have decided to take an ambitious step forward and (try to) tackle the challenge of ice formation in biological system. The formation of ice in soft and biological matter plays a very important role in atmospheric science, in the food industry, in cryobiology (the study of the effect of low temperatures on living things) and the biomedical sciences, in particular the cryopreservation of blood and tissues. This is the process where biological constructs that are prone to damage are preserved by cooling them to low temperatures. And yet, why and how exactly ice forms/percolates on/through e.g. cellular membranes is still largely a mystery. I will seek to unravel this enigma by means of molecular simulations, taking advantage of a range of enhanced sampling techniques. The access to HPC facilities is absolutely crucial to the success of highly multidisciplinary research, which will involve collaborations with several computational, experimental and non-academic partners, based both in Warwick and elsewhere.