Author name: susana

Building on the success of the HiPEAC 2025 workshops “From petascale to exascale and beyond: the Centres of Excellence challenge” and “Tackling software exascale challenges: the Centres of Excellence in High Performance Computing perspective”, this workshop continues the conversation among HPC Centres of Excellence (CoEs) and the European Quantum Excellence Centres. This event will take place on 27 January, in the framework of HiPEAC Kraków 2026, and will bring together researchers from across CoEs to share hands-on experiences in modernising and developing algorithms for emerging architectures. Participants will discuss key challenges and promising solutions for porting CoE applications to cutting-edge platforms, fostering meaningful knowledge exchange and cross-domain learning within the community. This workshop is a valuable opportunity to exchange best practices, explore innovative approaches, and strengthen collaboration across CoEs and the wider HPC ecosystem. To promote inclusivity and diversity, contributions from early-career researchers and scientists from underrepresented groups are especially encouraged. CoE organisers: ChEESE-2P, EoCoE-III, ESiWACE3, ExCELLERAT P2, MaX, MultiXscale, POP3, and SPACE Organisers: Maria Arista (BSC, Spain), Elisabetta Boella (E4 Computer Engineering, Italy), Marina Corradini (ICN2, Spain), Maria Jose Garcia (GEO3BCN-CSIC, Spain), Marta Garcia Gasulla (BSC, Spain), Daniele Gregori (E4 Computer Engineering, Italy), Rosa Rodriguez (BSC, Spain), Nitin Shukla (Cineca, Italy), Varvara Vedia (GEO3BCN-CSIC, Spain), and Helena Vela (Do It Now, Spain) *Further details availalbe on HiPEAC website through this link.

Inside this issue, you’ll find:– Highlights from recent and upcoming events– Key news and project milestones– Exclusive insights Read the full newsletter here, and don’t miss future updates, subscribe through this link.

MultiXscale expert Thomas Röblitz (University of Bergen) will demonstrate how EESSI allows you to go “from zero to science in minutes” on virtually any Linux system in the world. Beyond the introduction, he will be available to guide you through the hands-on sessions, helping you get your code running smoothly on the available HPC systems. European Environment for Scientific Software Installations (EESSI) – from zero to science in minutes Further details available here

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!