Finland’s CSC has just installed the first module of LUMI, a 550-peak petaflops system supported by the European Union’s EuroHPC Joint Undertaking. While LUMI — pictured in the header — isn’t slated to complete installation until next spring, when its GPU module is installed, pilot projects for the first module were selected in June and are expected to begin running any day now. One of those projects will push LUMI to its limits through the acceleration of quantum chemistry.

The two researchers leading the project – professors Ove Christiansen and Jonas Elm from Aarhus University in Denmark – are no strangers to quantum chemistry, which applies quantum mechanics to chemistry. Christiansen focuses on the computational methods of quantum chemistry, while Elm focuses on atmospheric chemistry.

But this project is not targeted at completing a specific research project. Instead, the aim is to understand how LUMI – which will be among the most powerful supercomputers in the world – operates differently than the current platforms used by the Danish researchers and inform adaptation of their codes and practices moving forward. “We have our own codes and then we use also a number of existing standard codes out there,” Christiansen said in an interview with Cecilie Maagaard Winther of the Danish e-Infrastructure Cooperation (DeiC). “And for our own code we have tried to test it on similar systems.”

“This is a completely new playground. And it is important for Danish science, that some Danish scientists get on that, and see what we can do with it and get some experience. And then we will be able to tell other people about it,” Christiansen said. “Everything can fail … But this is the type of challenge that you have to try to take. When you want to exploit new research infrastructure, you need to take the chance and try it out. And if it doesn’t work the first time, you try again, and if that doesn’t work, you try one more time. And one thing is sure, that on the way, you get wiser.”

Christiansen and Elm sound prepared for the challenge – but it turned out to be an even more daunting challenge than they initially anticipated: they, along with a few other teams of researchers, will be among the very first to access LUMI. “The support team that are going to help us are also only getting access to the computer at the same time as we are,” Christiansen said. “So, we can’t really ask for support before we actually get access.”

Still, the researchers are excited.

“The fun part of it is probably going to be very simple,” Christiansen said. “You open your screen and gain access and suddenly you are sitting with a hook into one of the world’s fastest supercomputers. That’s going to be awesome.”

To learn more, read the coverage from DeiC’s Cecilie Maagaard Winther here and read more about LUMI here.