Editorial

This will be my second and also last editorial for the PDC Newsletter as KTH has recruited a professor and new director for PDC who has a European high-performance computing (HPC) research profile. Given Europe's recent and ongoing advancements in the field of HPC, it is of strategic importance for PDC and Sweden alike to be represented on the international arena and, not least for this reason, it will be with pleasure that I hand over the baton to the next director in line by early next year.

But let us not get ahead of ourselves as there are currently important matters to conclude before we reach the holidays and the end of the year. First and foremost, PDC has reached the final stage of the complex procurement process to find a replacement for the Beskow cluster. By the time you read this newsletter, we will have awarded the contract to the winning vendor and started the planning for the system installation. I can already say, however, that the procurement process has been professionally driven forward by project leader Gert Svensson to a point where it is clear that, no matter which vendor's bid wins the competition, we in the applied HPC research community can look forward to a system that will enable our research to achieve even higher levels of excellence. This newsletter contains a report by Gert on the current state of affairs in the procurement process.

It comes as no surprise that the type of hardware-driven scientific advancements that we are presently seeing around the world do not come without effort. We are witnessing a paradigm shift in HPC hardware solutions that fundamentally impacts our algorithmic design strategies and the accompanying software implementations. If we take my own specific research field of chemical sciences as an example, it is noted that the U.S. Department of Energy (DOE) announced plans in early November to provide up to 32 million USD for the development of what they refer to as “sophisticated software”, which is intended to take advantage of the rapidly advancing supercomputing capabilities of the DOE National Laboratories. Another related example is the formation of the Center for Accelerated Application Readiness (CAAR) at the Oak Ridge Leadership Computing Facility with very similar goals but for a wider target.

For Swedish researchers to remain at the forefronts of our respective research fields, Sweden must take similar action and facilitate the required software transformation in e-sciences. Here I believe that the application experts at the Swedish supercomputer centres can and should be allowed to play a central role, which requires long-term commitments and close collaboration with the teams of software developers that exist at our universities. PDC has been acting accordingly and has formed these types of strong bonds with the teams developing GROMACS (molecular dynamics), VeloxChem (quantum chemistry), and Nek5000 (fluid dynamics). Another welcome instrument has emerged from Sweden's participation in the EuroHPC Joint Undertaking, namely the EuroCC National Competence Centre Sweden (or ENCCS). An overview of the ENCCS and the upcoming events that the centre is organising is presented in this newsletter.

PDC is also involved in the European Centre of Excellence for Engineering Applications (EXCELLERAT) project and, in one of the two main articles in this newsletter, we are given an insight into the work aimed at the preparation of an in situ instrumentation for the Nek5000 program to perform the time evolution analysis of coherent structures. The cover article is concerned with the microscopic understanding of magnetic materials by combining first-principles density functional theory (DFT) and the Heisenberg Hamiltonian. The resulting multiscale approach is presented and an outlook for the importance of spin dynamical phenomena in future technologies is provided. Enjoy reading about these developments!

With that, it is time for me to close this editorial and thank you for all the exciting research that you have produced during 2020 with the resources at PDC. It is your work that makes it worthwhile for us to try to provide the best possible services with the means available. Conversely and, in the spirit of the upcoming holidays, I encourage you to give a thought to the PDC staff members who work hard, and often outside office hours, to enable your research. Myself, with one foot in each camp, I address all of you in a collective: Merry Christmas and a Happy New Year!!!

Patrick Norman, Interim Director PDC