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The EPICURE project began in February 2024. The project was initiated by the European High Performance Computing Joint Undertaking (EuroHPC JU) to improve the support services available to projects that are awarded access to EuroHPC systems. At present, the entities that host the systems are responsible for providing basic- level help desk support for daily operational issues and problems. The idea is for EPICURE to provide higher levels of support. One way EPICURE is providing top-level support is through application support teams (ASTs), which are based at organisations that host EuroHPC systems. These teams work on application porting, optimisation and scalability improvements. Researchers whose projects are awarded an allocation on one of the EuroHPC systems are offered access to EPICURE’s support services.

 

 

KTH is participating in EPICURE with PDC coordinating the activities. PDC’s first EPICURE collaboration was with Sandvik Coromant, a Swedish company that supplies high-precision cutting tools and services to the metal cutting industry. Sandvik Coromant’s tools are not just for cutting straight lines in metal: they cover a wide range of tasks involving the manufacture of metal items, including drilling and turning, as well as adding threads or grooves to different types of metal. There are continuous developments across the manufacturing industry which result in a need for challenging machining operations. Sandvik Coromant needs to keep adapting to those evolving needs. In addition, an increased focus on sustainability and recyclability is in the forefront when it comes to developing new products and production techniques. Applying computational tools for product development will lead the way for Sandvik Coromant in facing those challenges, as well as helping to shorten the time to market.

 

 

Under the umbrella of the EPICURE project, PDC staff members Jonathan Vincent and Peter Larsson worked with researchers at Sandvik Coromant to help them use the EuroHPC pre-exascale supercomputer system, LUMI, which is hosted in Finland. Jonathan and Peter ensured that the intended calculations on the LUMI supercomputer could be run efficiently by configuring and installing the necessary software packages. The difficult part was to establish an environment to run the workflow scripts passing information between the software packages. The collaboration has now been completed. It involved using the VASP code to generate large training sets based on Density Functional Theory (DFT). These training sets were used together with the PACEmaker code, which uses machine learning (ML) to combine the many data points generated by VASP into a complete Atomic Cluster Expansion (ACE) potential surface.

 

 

The resulting potentials were then used to perform large-scale molecular dynamics (MD) simulations with the LAMMPS code. These were used to understand the behaviour of the underlying materials under realistic conditions such as those that occur during cutting operations. In this way, potential new designs or materials for tools can be investigated without having to build multiple prototypes. The active learning capabilities of PACEMaker identify unknown atomic configurations during MD simulations and retrain the ACE potential “on the fly”.

 

 

For further information about the EPICURE project, see the website: epicure-hpc.eu, and for details about how PDC can help researchers (who have been allocated projects on LUMI and other EuroHPC systems) through EPICURE, please contact Rossen Apostolov (rossen@kth.se). Businesses and companies that do not currently have allocations on EuroHPC systems and that would like assistance directly from PDC (with high-performance computing for R&D activities) are warmly invited to contact the PDC Business Unit (business-unit@pdc.kth.se).