New high-performance computer inaugurated
JUSTUS 2 enables complex simulations in chemistry and quantum physics

Ulm University

Ulm University has a new high-performance computer: With a theoretical peak performance of more than two petaflops and a 4.4-million-euro price tag, supercomputer JUSTUS 2 sets new standards. On Friday, 6th March, Ministerial Director Ulrich Steinbach (Ministry of Science, Research and the Arts Baden-Württemberg; short: MWK) and the President of Ulm University, Professor Michael Weber, pressed the symbolic start button. Representatives of the cooperation partner NEC Deutschland GmbH also attended the official inauguration ceremony.

Like its predecessor system, JUSTUS 2 is perfectly geared for high-profile research in theoretical chemistry as well as quantum and solid-state physics. 'JUSTUS 2 enables highly complex computer simulations at the molecular and atomic level, for example in chemistry and quantum science, as well as extensive data analyses. And it does so with significantly higher energy efficiency than its predecessor,' said Ulrich Steinbach. 'The new high-performance computer will be available to researchers from all over Baden-Württemberg, which makes it a very meaningful investment in the future of the science and economy in our region – especially with regard to battery research.

JUSTUS 2 equals 15,000 laptops
JUSTUS 2 is one of the 400 most powerful supercomputers in the world (as of calendar week 10). With an entire 33,696 CPU cores, the system equals 15,000 conventional laptops. It is expected to perform five times higher than its predecessor. 'The theoretical peak performance of JUSTUS 2 is more than two petaflops. Thanks to the use of the latest technologies, it was possible to reduce the energy consumption relative to its computing power by a factor of almost three compared to the previous system,' explained Professor Stefan Wesner, Director of the Communication and Information Centre (kiz) at Ulm University. The cooperation with the suppliers NEC Deutschland GmbH and Intel Deutschland GmbH will continue beyond the successful launch of JUSTUS 2.

In the course of this cooperation, the partners will jointly develop methods to access high-performance computing (HPC) resources from the cloud and for the use of machine learning in chemistry applications. 'The combination of HPC simulation and data evaluation with methods of artificial intelligence brings a new quality to the use of high-performance computers – and NEC is at the forefront of this development,' added Yuichi Kojima, Managing Director of NEC Deutschland GmbH.

Complex calculations and simulations become possible
The use of the existing supercomputer at Ulm University has led to more than 530 scientific publications – and JUSTUS 2 will build on these successes: More than 30 research groups from all over Baden-Württemberg are planning to use its computing and storage capacity in the near future. The HPC Competence Centre Computational Chemistry and Quantum Sciences at Ulm University continues to provide support for the efficient use of the computer. In this competence centre, researchers are assisted by a team of experts in high-performance computing and natural sciences.

At the inauguration of JUSTUS 2, quantum physicist Professor Fedor Jelezko from Ulm outlined potential applications of the supercomputer: 'We will use the high-performance computer JUSTUS 2 for quantum chemical calculations. With the help of its predecessor system, we have already calculated the wave function of so-called nitrogen-vacancy centres in artificial diamonds and the coupling of these centres to nuclear spins.' Together with research colleagues, Jelezko has acquired a high-calibre ERC Synergy Grant worth 9.4 million euros in 2019. Ulm's battery research and its Cluster of Excellence will benefit especially from JUSTUS 2.

Beyond the city on the Danube, chemistry professor Andreas Köhn from the University of Stuttgart is another important future user. Professor Köhn will utilise JUSTUS 2 to apply the highly precise quantum chemical methods that he developed together with his team to calculations on systems with complex electronic structures such as transition metal compounds.

Supercomputer weighs 13 tons
JUSTUS 2 has 702 nodes with two processors each. The entire system is distributed across 13 so-called racks, which are 2.2 meters high. Each of these water- or air-cooled racks weighs one ton. Once the construction work has been completed, the system will be configured and extensively tested in the coming weeks before the supercomputer is handed over to regular user operation. Until all data has been migrated, the predecessor JUSTUS and JUSTUS 2 will both operate in parallel.

The new high-performance computer at Ulm University cost around 4.4 million euros. The system, named after the German chemist Justus von Liebig, was financed by the German Research Foundation (Deutsche Forschungsgemeinschaft; short: DFG), the State of Baden-Württemberg as well as Ulm University and the Universities of Stuttgart and Freiburg.
'High-performance computing is absolutely essential at a university with scientific and technical focus such as Ulm. JUSTUS 2 is therefore a significant investment in the future of our strategic development areas and beyond,' summarised Professor Michael Weber, President of Ulm University and professor of computer science.

Afterwards, the guests had the opportunity to take a look at the high-performance computer JUSTUS 2.

Media contact: Annika Bingmann

Press the start button
Pressed the start button for supercomputer JUSTUS 2 (from left to right): Prof. Fedor Jelezko, Yuichi Kojima (NEC), Prof. Andreas Köhn, University President Prof. Michael Weber, Ulrich Steinbach (MWK) and Prof. Stefan Wesner (photo: Elvira Eberhardt/Ulm University)
Supercomputer JUSTUS 2
Supercomputer JUSTUS 2 will soon be used in particular by research groups in theoretical chemistry and quantum sciences (photo: Elvira Eberhardt/Ulm University)