Editorial
As called for at this time of year, here follows a Christmas stocking filled with presents for your enjoyment in the form of articles describing recent events and scientific advances centred around PDC. After having read the draft mansuscript of this newletter (with an ever so biased perspective), I was filled with pride by the diversity of activities shown, and, in composing the editorial, I had the opportunity to reflect on the important role PDC plays for research and development in Sweden.
The cover article demonstrates in silico material design by means of scale-bridging modelling based on first-principles in the first layer and carried out on contemporary supercomputer hardware. The advancements in hardware continue to enable ever more realistic simulations of the real world, but it is well worth reminding ourselves that the development of methods and software may well be equally, if not even more, important. One aspect of software development is to make more efficient use of complex hardware, and this is demonstrated well by the work on the GROMACS program for execution on AMD GPUs . The importance of such optimisation work cannot be overestimated in view of the high costs involved with a high-performance computing (HPC) infrastructure. Another aspect of software (in combination with method) development is to enable new scientific discoveries. We see this demonstrated in the developments reported for the VeloxChem program for embedded quantum mechanical modelling of truly large-scale and complex molecular systems.
On the education and training side, the 2024 PDC Summer School continued an annual tradition of the highest value that has educated multiple generations of scientists in parallel programming – I attended this school as a Ph.D. student back in 1997! Likewise, this year’s BioExcel summer school and conference continued BioExcel’s excellent educational offerings for biomolecular researchers.
As the leading technical university in Sweden, KTH is important to Swedish industry, and we are proud of our industrial collaborations. In October, PDC was welcomed to Scania for a day filled with presentations giving insights into the use of computational fluid dynamics (CFD) simulations for the construction of trucks. Apart from being highly inspirational, I hope such interactions can lead to improved services and collaborations in the future. In this newsletter, we find reports on expanded industrial collaborations with specific mentions of Sandvik Coromant and Elfly .
“Nothing lasts forever but the certainty of change.” Bruce Dickinson
The time has come for KTH and PDC to thank Prof. Lennart Johnsson for his services as chairman of the board. Lennart received a Ph.D. degree in 1970 at Chalmers University of Technology and has since had an outstanding international career with positions at UCLA, Caltech, Yale, and Harvard. He is currently based at the University of Houston. I have personally only known Lennart during the past few years. With his wisdown and knowledge, he has guided my work at PDC. He has been nothing but kind and generous and very caring, not only for PDC as an organisation, but also for its staff members.
At the same time, we welcome our new board chairman, Dr. Per Öster. Per is the director of the Advanced Computing Facility at the CSC – IT Center for Science in Finland, and he has served as deputy director of PDC in the past. Apart from his directorship at CSC, Per holds several positions of trust in the landscape of European HPC, and KTH believes that this will fit well with the international profile of PDC. I am looking forward to working with Per and benefitting from his expertise and network.
Patrick Norman, Director PDC