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MultiXscale experts will present on 1 February 2026, during FOSDEM event in Brussels (Belgium): “Keeping the P in HPC: the EESSI Way” by Kenneth Hoste, from 10:30 to 11:10 (Room: H.1301 Cornil) Abstract: In scientific computing on supercomputers, performance should be king. Today’s rapidly diversifying High-Performance Computing (HPC) landscape makes this increasingly difficult to achieve however… Modern supercomputers rely heavily on open source software, from a Linux-based operating system to scientific applications and their vast dependency stacks. A decade ago, HPC systems were relatively homogeneous: Intel CPUs, a fast interconnect like Infininand, and a shared filesystem. Today, diversity is the norm: AMD and Intel CPUs, emerging Arm-based exascale systems like JUPITER, widespread acceleration with NVIDIA and AMD GPUs, soon also RISC-V system architectures (like Tenstorrent), etc. This hardware fragmentation creates significant challenges for researchers and HPC support teams. Getting scientific software installed reliably and efficiently is more painful than ever, and that’s before even considering software performance. Containers, once heralded as the solution for mobility-of-compute, are increasingly showing their limits. An x86_64 container image is useless on a system with Arm CPUs, and will be equally useless on RISC-V in the not so distant future. What’s worse is that portable container images used today already sacrifice performance by avoiding CPU-specific instructions like AVX-512 or AVX10, potentially leaving substantial performance gains on the table. Containerization also complicates MPI-heavy workloads and introduces friction for HPC users. This talk introduces the European Environment for Scientific Software Installations (EESSI), which tackles these challenges head-on with a fundamentally different approach. EESSI is a curated, performance-optimized scientific software stack powered by open source technologies including CernVM-FS, Gentoo Prefix, EasyBuild, Lmod, Magic Castle, ReFrame, etc. We will show how EESSI enables researchers to use the same optimized software stack seamlessly across laptops, cloud VMs, supercomputers, CI pipelines, and even Raspberry Pis—without sacrificing performance or ignoring hardware differences. This unlocks powerful workflows and simplifies software management across heterogeneous environments. EESSI is already being adopted across European supercomputers and plays a central role in the upcoming EuroHPC Federation Platform. Come learn why EESSI is the right way to keep the P in HPC. More information available here “Status update on EESSI, the European Environment for Scientific Software Installations” by Helena Vela, from 15:30 to 15:55 (Room: H.1308 Rolin). Abstract: A few years ago, the European Environment for Scientific Software Installations (EESSI) was introduced at FOSDEM as a pilot project for improving software distribution and deployment everywhere, from HPC environments, to cloud environments or even a personal workstation or a Raspberry Pi . Since then, it has gained wide adoption across dozens of HPC systems in Europe, being installed natively in EuroHPC systems and becoming a component within the EuroHPC Federation Platform. This session will highlight the progress EESSI has made, including the addition of new CPU and GPU targets, with broader support for modern computing technologies and much more software, featuring 600+ unique software projects (or over 3500 if you count individual Python packages and R libraries that are included) shipped with it. EESSI’s capabilities have expanded significantly, turning it into a key service for managing and deploying software across a wide range of infrastructures. We will provide an overview of the current status of EESSI, focusing on its new capabilities, the integration with tools like Spack and Open OnDemand, as well as its growing software ecosystem. Through a live hands-on demo, we will showcase how EESSI is being used in real-world HPC environments and cloud systems, and discuss the future direction of the platform. Looking ahead, we will cover upcoming features and improvements that will continue to make EESSI a solid enabler for HPC software management in Europe and beyond. More information available here * FOSDEM is a free event for software developers to meet, share ideas and collaborate. Every year, thousands of developers of free and open source software from all over the world gather at the event in Brussels.

MultiXscale expert El Hassane Lahrar presented the talk “Towards efficient and accurate simulations of porous carbon based energy storage systems” (El Hassane Lahrar, Mathieu Salanne, Guillaume Jeanmairet, Mohammed Houssein, Céline Merlet), on Thursday 6th of November 2025, during the TouCAM – Toulousaines du Calcul Atomique et Moléculaire at Université de Toulouse (France). Further details available here

By Jean-Noël Grad The ESPResSo summer school is a CECAM flagship school organized every year by the Institute for Computational Physics at the University of Stuttgart to train students and scientists in simulation software for soft matter physics and foster synergies between simulation experts and experimentalists. The 2025 edition focused on coarse-graining and machine learning methods. The event attracted 63 attendees and featured 14 talks and 18 posters. Lectures introduced the audience to particle-based simulations, long-range solvers for electrostatics, machine learning descriptors, machine-learned effective potentials, reinforcement learning, coarse-graining techniques, and the lattice-Boltzmann method. In hands-on sessions, participants learned to use ESPResSo and machine learning to simulate complex systems that resolve different time- or length-scales. Field experts shared their experience in coarse-graining and machine learning techniques to automatically transform atomistic descriptions of molecules into coarse-grained descriptions and vice-versa, accelerate the discovery of drug targets with low-dimensional representations of structure-property relationships, and train neural networks on a combination of molecular dynamics simulation data and experimental data. The conference contributions have been collected into this book of abstracts. The talk slides can be obtained from the event website in the “Documents” tab, and recorded lectures are available on the YouTube channel ESPResSo Simulation Package.

We’re excited to shine a light on the incredible work of our MultiXscale CoE team during the European Researchers’ Night, on 26 September 2025. Meet the team of researchers driving innovation behind MultiXscale and discover their key roles in the project:

MultiXscale expert Céline Merlet (CIRIMAT, CNRS – Université de Toulouse, Toulouse, France) gave the keynote talk “Modelling high power devices across scales” on Monday 8th September during the 76th Annual Meeting of the International Society of Electrochemistry, in Mainz, Germany. More information available here

Passionate researchers are the driving force behind every scientific achievement. As the European Researchers’ Night approaches, we’re thrilled to spotlight the inspiring work of our team at MultiXscale CoE.Discover our team of researchers on our social media profiles during the European Researchers’ Night on 26 September, where science meets society! 🔹 LinkedIn: https://www.linkedin.com/company/multixscale🔹 Facebook: https://www.facebook.com/people/MultiXscale/100090773041074/🔹 X: https://twitter.com/MultiXscale🔹 Bluesky: https://bsky.app/profile/multixscale.bsky.social Stay tuned, their stories are worth discovering!

A 2025 Global Open OnDemand Conference session entitled ‘OOD Meets EESSI: Accessing and Distributing Scientific Software with Ease.’ Presented by Christian Bustelo and Arturo Gimeno on Wednesday, March 19, 2025, at Harvard University, Cambridge (USA). Abstract: This presentation will provide an overview of the EESSI project and its objectives, as well as our plans to integrate it into the OOD platform. This will allow for combined easy access to both scientific software and HPC resources in a single platform. In the HPC space there is a push to improve accessibility and lower the entry barrier to users. Thus, they can focus solely on science and not deal with the intricacies of HPC systems, which can be pretty obscure to non HPC experts. The OOD platform is the result of such efforts and has become sort of a standard: many of the supercomputers around the world provide it as one of the ways to access and interact with the HPC system. OOD deals mainly with accessibility to the HPC resources, but there is another aspect to accessibility: scientific software availability. Installation of scientific software is rather complex, since it is not sufficient for it to work, but must also perform. Here enters the European Environment for Scientific Software Installations (EESSI) project, that provides a complete and optimized scientific software stack accessible from many different platforms: personal workstations, cloud and supercomputers. This allows users to work with the same software environment, regardless of the platform, OS, or architecture. Two distinct projects with different aims, but complementary: EESSI provides the scientific software and OOD the way to access it. Access the video here

In the CECAM Flagship Workshop “Modeling & Simulation of Fluid-Structure Interactions Across Scales” held at the National Institute of Chemistry in Ljubljana (Slovenia) on 8-11 April 2025, over four inspiring days, we welcomed 55 participants from 10 countries, to explore cutting-edge topics in multiscale modeling for biomedical applications, the transition to sustainable energy, and civil transport, AI-enhanced simulation techniques, and HPC workflows. In today’s world, the modeling and simulation of complex systems span a wide range of disciplines, from biology and chemistry to engineering and beyond. Understanding these systems requires a multiscale approach that integrates knowledge from various levels of organization, from molecular interactions to macroscopic behavior. This approach is crucial for tackling challenges in diverse fields such as bioliquids, energy storage devices, and helicopter dynamics. In the realm of bioliquids, such as biomolecules and cellular components, multiscale modeling plays a pivotal role in unraveling the complexities of biological processes. From protein folding to membrane dynamics, researchers employ techniques ranging from atomistic simulations to coarse-grained models to capture the intricate interplay of molecules within cellular environments. These models not only enhance our fundamental understanding of biological systems but also have practical applications in drug design and personalized medicine. Similarly, the design and optimization of batteries demand a multiscale perspective to address issues ranging from electrode materials to system-level performance. Atomistic simulations provide insights into the behavior of ions and electrons within electrode materials, guiding the development of novel chemistries with enhanced energy storage capabilities. Meanwhile, continuum models facilitate the prediction of battery performance under various operating conditions, aiding in the design of safer and more efficient energy storage devices. In the field of helicopter dynamics, multiscale modeling enables engineers to simulate the interaction between aerodynamics, structural mechanics, and control systems. By integrating these disparate disciplines, engineers can optimize helicopter design for improved performance, maneuverability, and safety. Despite significant advancements, multiscale modeling of complex systems still faces challenges. Bridging the gap between different scales, accurately representing system dynamics, and incorporating uncertainty remain areas of active research. Furthermore, the increasing complexity of modern systems demands innovative computational techniques and interdisciplinary collaboration. In conclusion, the state of the art in multiscale modeling and simulation of complex systems encompasses a diverse range of applications, from bioliquids and batteries to helicopters. By integrating knowledge across multiple scales, researchers strive to unravel the mysteries of nature, optimize technological innovations, and address pressing societal challenges. Access the videos here

provided by EuroHPC CoE MultiXscale What if you no longer have to install a broad range of scientific software from scratch on every laptop, HPC cluster, or cloud instance you use or maintain, without compromising on performance? The European Environment for Scientific Software Installations EESSI comes to the rescue! Join us for EESSI Happy Hour, an informal, weekly online session to explore and discuss key EESSI topics and updates with the community. Each series will focus on a specific main topic over several sessions, giving participants the opportunity to ask questions, get hands-on guidance, and share experiences. 🧭 Where? Online, via Zoom 💬 Who should join? Everyone interested in EESSI. Let’s make Mondays productive and collaborative — see you at Happy Hour! More information available here

MultiXscale and the ICP Stuttgart invite you to the 2025 ESPResSo summer school “Systematic coarse-graining and machine learning in soft matter physics with ESPResSo”, taking place on October 6-10, 2025 in Stuttgart, Germany. Attendance is free of charge. The call for poster abstracts is open until September 26, 2025.  More information available here.