Editorial

With the end of the year approaching, it is time to look back on our past achievements and to look forward to what the future will bring. For PDC, it will be an exciting future: SNIC has recently decided to fund a new national system at PDC that will replace Beskow in early 2021. Planning for the procurement of this system is already proceeding at full steam: we foresee a modular system, with a traditional, CPU-based, module to support most of the current workloads, as well as a forward-looking accelerated module paving the way to upcoming exascale machines, like in Europe, the US, and Japan. To provide Swedish users with the latest hardware, which is also being used in those systems, the second module will likely be added in 2022, while the first module should be available early in 2021 to facilitate a smooth transition from our current Beskow system.

The other major change PDC will see in 2020 is a change in leadership. After more than eleven years at PDC, it is time for me to move on. As of March next year, I will be joining the Max Planck Society as the leader of the Max Planck Computing and Data Facility (MPCDF) in Garching, Germany. This was not an easy decision as PDC and KTH have provided an amazing environment and I have had the opportunity to work with many excellent people – many thanks for this. I am sure we will keep in contact and hopefully also have future joint projects. While the search for a new PDC director is ongoing, Patrick Norman (who is the head of the Department of Theoretical Chemistry and Biology at KTH) will act as interim director to ensure the continued high quality of services provided by PDC.

To prepare for the future of supercomputing, particularly in the exascale era, massive investments are needed to make applications and codes fit for the changes to come. The cover article of this newsletter discusses the results of significant development work by the Department of Theoretical Chemistry and Biology at KTH. In collaboration with PDC, researchers from the department started a major effort to develop a new software platform for quantum molecular modelling, VeloxChem, which is designed for future HPC systems and the EuroHPC ecosystem. After two years of development, an initial version of VeloxChem, that already shows excellent performance and scaling behaviour, has recently been published.

Education and outreach continue to be major efforts at PDC and this autumn a number of high-profile events have been organized, including our yearly flagship PDC summer school, a PRACE/BioExcel school for biomolecular modelling, and an industry day to foster the uptake of HPC technologies in industry. We also contributed to the further development of the European HPC training landscape through a workshop organized by the FocusCoE project. In addition, we started a new endeavour – the PDC Cafes: an opportunity to meet PDC staff in an informal setting, chat about recent developments in HPC, and solve problems you might have in using PDC services. Take advantage of this and stop by at some of the upcoming events!

With this, I would like to wish you all the best for the upcoming holiday season and let me express my deep gratitude and thankfulness for the excellent environment at PDC, KTH, and the overall Swedish research environment that I have had the honour to contribute to over the past eleven years. I look forward to seeing this wonderful environment develop further, particularly with the new national SNIC system at PDC. Let’s keep in touch!

Erwin Laure, Director PDC