The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:

• Supercapacitor systems for battery applications
• Biomedical applications of ultrasound
• Simulation of turbulent flows for rotor aeroelastic analyses

The webinar will explore how the European Environment for Scientific Software Installations (EESSI) can accelerate scientific software installations and support multiscale research. This session will provide an introduction to EESSI, followed by in-depth discussions on how the powerful multiscale simulation codes—LAMMPS, waLBerla, and ESPResSo—are being developed via the EESSI framework.

Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM)

Program:

09:00 – 09:15 Welcome message and introduction (Matej Praprotnik, National Institute of Chemistry and Sara Bonella, CECAM)

09:15 – 09:45 Introduction to EESSI (Kenneth Hoste, Ghent University)

09:45 – 10:20 Improving the Scalability of Energy Materials Simulations in ESPResSo (Jean-Noël Grad, University of Stuttgart)

10:20 – 10:25 EESSI CI/CD services for ESPResSo and pyMBE (Alan O`Cais, University of Barcelona)

10:25 – 10:40 Q&A

10:40 – 11:00 Coffee break

11:00 – 11:20 Digital twin for ultrasound through OBMD plugin for LAMMPS (Tilen PotiskNational Institute of Chemistry) 

11:20 – 11:40 Performance Portability and Scalability of Codes: Kokkos and ALL (Rodrigo Bartolomeu, Jülich Supercomputing Centre)

11:40 – 12:05 Usage of waLBerla for simulation of turbulent flows (Matteo Zanfrognini, LEONARDO)

12:05 – 12:10 Supporting waLBerla applications in EESSI(Alan O`Cais, University of Barcelona)

12:10 – 12:30 Mesoscopic simulations of full supercapacitors using pystencils in EESSI (Céline Merlet, University of Toulouse)

12:30 – 13:00 Q&A