D6.3 - Interim report on Community outreach, Education, and Training

Interim report on Community outreach, Education, and Training MultiXscale Deliverable 6.3 Deliverable Type: Report Delivered in June, 2025 MultiXscale EuroHPC Centre of Excellence for Multiscale Modelling Acknowledgement Funded by the European Union. This work has received funding from the European High Performance Computing Joint Undertaking (JU) under grant agreement No 101093169. Disclaimer Funded by the European Union. Views and opinions expressed are however those of the author(s) only and do not necessarily reflect those of the European Union or the European High Performance Computing Joint Undertaking (JU). Neither the European Union nor the granting authority can be held responsible for them. MultiXscale Deliverable 6.3 Page ii Project and Deliverable Information Project Title MultiXscale: EuroHPC Centre of Excellence for Multiscale Modelling Project Ref. Grant Agreement 101093169 Project Website https://www.multixscale.eu EuroHPC Project Officer Dr. Matteo Mascagni Deliverable ID D6.3 Deliverable Nature Report Dissemination Level Public Contractual Date of Delivery Project Month 30 (30th June, 2025) Actual Date of Delivery 27th June, 2025 Description of Deliverable Interim report covering progress in Task 6.3 relating to training material creation and delivery. Document Control Information Document Title: Interim report on Community outreach, Education, and Training ID: D6.3 Version: As of June, 2025 Status: Accepted by Steering Committee Available at: https://www.multixscale.eu/deliverables Document history: Internal Project Management Link Review Review Status: Reviewed Authorship Written by: Neja Šamec (NIC) Contributors: Alan O’Cais (UB), Petra Papež (NIC) Reviewed by: Helena Vela (HPCNow!) Approved by: Alan O’Cais (UB) Document Keywords Keywords: MultiXscale, HPC, software, training, infrastructure 27th June, 2025 Disclaimer: This deliverable has been prepared by the responsible Work Package of the Project in accordance with the Consortium Agreement and the Grant Agreement. It solely reflects the opinion of the parties to such agreements on a collective basis in the context of the Project and to the extent foreseen in such agreements. Copyright notices: This deliverable was co-ordinated by Neja Šamec1(NIC) on behalf of the MultiXscale consortium with contributions from Alan O’Cais (UB), Petra Papež (NIC) . This work is licensed under the Creative Commons Attribution 4.0 International License. To view a copy of this license, visit: http://creativecommons.org/licenses/by/4.0 cb 1[email protected] MultiXscale Deliverable 6.3 Page iii Contents Executive Summary 1 1 Introduction 3 1.1 Target audience . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1.2 Deliverable outline . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 1.3 Partner contributions . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 3 2 Awareness raising in the community 4 2.1 (Euro)HPC ecosystem events and activities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 4 2.2 CASTIEL2 eco-system events and activities . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 5 2.3 Other events and activities .............................................. 6 3 Community-oriented training events 8 3.1 CECAM Flagship Workshop .............................................. 8 3.1.1 Scientific Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 8 3.1.2 Event statistics and feedback . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 9 3.2 ESPResSo CECAM Flagship School . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 3.2.1 Scientific Program 2024 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 3.2.2 Event statistics and feedback . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 3.2.3 ESPResSo School 2023 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 3.2.4 ESPResSo School 2024 . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 13 3.3 MultiXscale CECAM Webinar — Supporting the Development of Multiscale Methods via EESSI . . . . . . 14 3.4 MultiXscale Hackathon collaboration with NCC Slovenia . . . . . . . . . . . . . . . . . . . . . . . . . . . . 15 4 Technical training events 16 4.1 Introduction to European Environment for Scientific Software Installations (EESSI) . . . . . . . . . . . . 16 4.1.1 Events where "An Introduction to EESSI" has been given . . . . . . . . . . . . . . . . . . . . . . . . 16 4.2 EESSI webinar series . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 4.2.1 Webinar Series Program . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 17 4.2.2 Event statistics . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 18 4.3 Other technical tutorials and webinars . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 4.3.1 EESSI tutorial at HiPEAC . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 4.3.2 "From zero to cloud (the EESSI way)" . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 19 4.3.3 EESSI used in an ESiWACE CoE webinar on Extrae + Paraver . . . . . . . . . . . . . . . . . . . . . . 20 References 21 List of Figures 1 Graphical summary of the attendance at the Centre Européen de Calcul Atomique et Moléculaire (CECAM) workshop. The top left panel provides information about in-person and online participation, the middle panel shows the gender split, and the right panel displays the sectors from which participants came. The bottom panel depicts demographic information, where larger bubbles indicate greater number of participants from that country. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 10 2 Summary of the attendance at the ESPResSo workshops in years 2023 and 2024. Note that in 2024, the ESPResSo workshop was held only in the on-site format. . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 12 3 Attendance information related to the gender split at the MultiXscale Hackathon. . . . . . . . . . . . . . . 15 4 Graph showing the participant attendance across the EESSI webinar sessions. . . . . . . . . . . . . . . . . 18 5 Graph detailing the attendance information of registered participants in the EESSI webinar series. . . . . 19 List of Tables 1"Modeling & Simulation of Fluid-Structure Interactions Across Scales" Flagship Workshop schedule . . . 8 2Simulating soft matter across scales school schedule . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . . 11 MultiXscale Deliverable 6.3 Page 1 Executive Summary The MultiXscale Centre of Excellence has actively participated in a variety of events and initiatives to further raise awareness of its work within the High Performance Computing (HPC) community and beyond. These efforts are part of Task 6.1 "Awareness raising in the community" and Task 6.3 "Generating and providing training content". •Awareness raising in the community (Section 2) One of the key highlights of the MultiXscale activities is the participation in major HPC events, such as the EuroHPC Summit in 2024 and 2025. At these events, MultiXscale was featured through talks, demonstrations, and poster presentations. Furthermore, the European Environment for Scientific Software Installations (EESSI) shared software stack was showcased on one of the EuroHPC supercomputers, underscoring its significance in the broader themes of interoperability and fostering collaborations across HPC infrastructures. In addition to these events, the MultiXscale CoE has been actively involved in several CASTIEL2-related events, including the Austrian-Slovenian HPC Meeting 2024, the industry-oriented Nordic Industry Days 2024, and the Exascale Day outreach event. These engagement have helped to strengthen MultiXscale collaboration with the broader HPC community at both regional and international level. Participation in the Training Coffee Break and Code of the Month further demonstrated MultiXscale commitment to knowledge-sharing initiatives within the broader HPC community. Moreover, MultiXscale has achieved significant success in demonstrating the capabilities of the EESSI software stack, as evidenced by a success story delivered in partnership with the SKA project. This collaboration showcased how EESSI can support complex workflows, resulting in performance improvements of up to 30%. Additionally, EESSI has been adopted as the central software stack for MUSICA, Austria’s new national system, thus allowing the support team to concentrate on site-specific aspects and use cases. These accomplishments illustrate the growing impact of EESSI as it becomes integrated into large-scale HPC systems. Another notable achievement is the recognition of the EESSI contributions, exemplified by winning the prestigious HPCwire Readers’ Choice Award for Best HPC Programming Tool or Technology. This award reflects its growing impact within the global HPC community. EESSI has also been featured in various interviews and podcasts, further amplifying its impact and reach. •Generating and providing training content (Sections 3and 4) Centre Européen de Calcul Atomique et Moléculaire (CECAM) supports community outreach by promoting collaboration through the organization of Flagship Workshops that facilitate discussions on various topics, including molecular modeling and scientific machine learning. In particular, we note that the University of Stuttgart hosts an annual ESPREsSo CECAM Flagship School (held in 2023, 2024, and scheduled again for Ocotber 2025). These workshops promote soft matter research and training new members of the ESPResSo community while encouraging collaboration with software developers (including lead developers of critical applications such as waLBerla). The significance and impact of these workshops are evident from the growing number of external participants, reflecting interest in collaborative research efforts. Continuing this momentum, the MultiXscale CoE, in collaboration with CECAM, hosted a webinar entitled "Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)". This webinar featured application-oriented presentations that demonstrated how EESSI enhances multiscale simulation workflows, emphasizing its role in fostering collaboration and reusability. The webinar aimed to raise awareness and promote the adoption of EESSI within the scientific community, showcasing MultiXscale commitment to advancing simulations in key areas such as battery technology, non-invasive biomedical applications, and rotor design. The flagship method-oriented workshop of the project, organized by the MultiXscale CoE in collaboration with the Jülich Supercomputing Centre (JSC) and CECAM-IT-SISSA-SNS, was titled "Modeling & Simulation of FluidStructure Interactions Across Scales" and was held over four days in April 2025 in Ljubljana, Slovenia. This event focused on cutting-edge hydrodynamics methods and multiscale simulations, and the use of the artificial intelligence techniques, successfully bringing together representatives from academia and small to medium enterprises (SMEs) to facilitate knowledge exchange and collaboration. This workshop was the central mechanism to reach out to the wider academic and industrial community, and is intended to be held annually. Expanding the outreach activites, the MultiXscale Hackathon, held in December 2024 in Ljubljana as part of the SLING Days and organized in collaboration with NCC Slovenia, brought together researcher and early-career scientists for hands-on experience in multiscale simulation and high-performance computing through practical challenges. MultiXscale Deliverable 6.3 Page 2 The emphasis on technical training and outreach is evident in both online and in-person events, featuring content specifically tailored to multiscale modeling. In addition, application-specific trainings aim to support researchers, students, and the broader scientific community, with a particular focus on providing end-user and developer guidance for EESSI. These technical training events are designed to provide structured pathways for participants to effectively engage with EESSI, ensuring a comprehensive understanding of its functionalities and applications in scientific software deployment and development. A key component of this training is the "Introduction to EESSI", developed during the project’s first reporting period. This training has been delivered multiple times and is integrated into various scientific tutorials to familiarize users with the EESSI software stack and its applications in HPC environments. To support this initiative, numerous promotional events have been organized, including webinars and workshops that cover a range of topics for end users, application developers, and HPC administrators. These initiatives aim to enhance user engagement and facilitate a deeper understanding of EESSI capabilities within the scientific community. In this context, several other noteworthy technical tutorials and webinar have been executed, familiarizing participants with CernVM-FS and EESSI, covering installation, configuration, and advanced topics related to GPU support. These sessions demonstrated how EESSI standardizes scientific software deployment across various platforms, including cloud environments, and showcased the performance analysis tools for weather and climate applications. In the case of technical training, the flagship training event was a a webinar series that is designed to be delivered on an annual basis (and as required). The series is intended to cover a range of different use cases: –end users of EESSI, –application developers, and, –sites that provide access to EESSI. The first iteration of the EESSI webinar series was held in May/June 2025. MultiXscale Deliverable 6.3 Page 3 1 Introduction This report details the work progress in WP6 - "Community outreach, education, and training", primarily focusing on Task 6.3 relating to training material creation and delivery. 1.1 Target audience The report is intended to provide an overview of the training-related activities of WP6 - Community outreach, education, and training of the MultiXscale project, and is primarily intended for the project monitors. For a wider audience, it provides an outline of how training is developed and used by MultiXscale in the project context. 1.2 Deliverable outline This report is connected to two specific tasks of WP6 of MultiXscale: Section 2:Task 6.1 - Awareness raising in the community • Creation of an “elevator pitch” presentation to ensure early engagement from the community (for use by all project partners). • Events where this general pitch has been delivered. Sections 3and 4:Task 6.3 - Generating and providing training content • Application-specific training • Using the shared software stack as an end-user • Using EESSI to create portable workflows • Leveraging the shared software stack as an application developer • Contributing an application or library to the shared software stack • Adding or using the correctness, performance and scalability tests of the shared software stack • Providing the shared software stack as a hosting site The other task of WP6 has already been reported on D6.2 [1]. 1.3 Partner contributions Contributions to the activites covered in this deliverable come from a large portion of the partners in the project: Ub, Uib, NIC, Ugent, RIJKSUNIGRON, Surf, Hpcnow, Ustutt, IIT. MultiXscale Deliverable 6.3 Page 4 2 Awareness raising in the community While this deliverable is primarily intended to cover the activities of Task 6.3 "Generating and providing training content", it is also relevant to report the large number of events and activities that MultiXscale has contributed to which serve to raise awareness of the project activities, both in the community and beyond. These could be considered to fall under Task 6.1 "Awareness raising in the community". The "elevator pitch" for MultiXscale was created and delivered in the first reporting period and delivered many times from different project partners throughout the current life of the project. Besides the elevator pitch we held talks, workshops, tutorials at many different events which are described below. Explicit training content is described in Sections 3and 4, we restrict ourselves in the following sections to sessions that were primarily informational in nature (though typically they do include a training component, as the power of EESSI is best demonstrated with this approach). 2.1 (Euro)HPC ecosystem events and activities MultiXscale has been represented at a large number of HPC ecosystem events, in particular those related to EuroHPC. These include, • EuroHPC Summit 2024 – Antwerp, Belgium During the week of 18–21 March 2024, the EuroHPC community gathered in Antwerp for the annual EuroHPC Summit. MultiXscale was actively represented through talks, demos, and a poster presentation. On Monday, 18 March, the EESSI shared software stack was showcased at the EuroHPC Demo Lab on the Vega supercomputer. A hands-on demonstration featured ESPResSo, one of MultiXscale’s key applications, used to simulate charged particles in a capacitor. On Tuesday, 19 March, MultiXscale was featured in the "Centres of Excellence: Deploying Flagship Codes on EuroHPC Supercomputers" session. The session highlighted how our technical efforts support CI/CD workflows across EuroHPC systems. A MultiXscale poster was also presented during the first poster session, attracting interest and providing an opportunity for attendees to take home some branded stickers. • EuroHPC Summit 2025 – Kraków, Poland The MultiXscale partners were actively engaged in the EuroHPC Summit 2025, held from 18 to 20 March at the ICE Congress Centre in Kraków. Our involvement began even before the official start of the summit, with participation in the CASTIEL2 meeting on 17 March. During the main event, MultiXscale was represented through a dedicated poster presentation, which provided an overview of the project’s objectives and progress. The poster is available for download on the official EuroHPC Summit website. The project featured prominently in the parallel session titled "The Concept of Federation in its Various Aspects", held on Thursday, 20 March, from 14:00 to 15:30 in Room S3a. During this session, a spotlight was placed on EESSI (European Environment for Scientific Software Installations), highlighting its relevance to the broader themes of interoperability and collaboration across HPC infrastructures. • EuroHPC User Day 2024 - Amsterdam, Netherlands We submitted a paper entitled "Portable test run of ESPResSo on EuroHPC systems via EESSI" which was based on an earlier blog post we did in June 2024. Our submission was accepted, and hence the paper is included in the proceedings of the 2nd EuroHPC User Day [2]. On Wednesday, the MultiXscale project was part of the walk-in networking session Application Support, Training and Skills. The software was being provided via EESSI, and we were running the simulation on various hardware platforms, including: –An on-site cluster consisting of 4 Arm-based Raspberry Pi 3B+ boards; –A RISC-V StarFive VisionFive 2 SBC; –An Arm A64FX node of the EuroHPC system Deucalion; –An A100 GPU in the EuroHPC system Vega. Attendees could participate in a contest to win a Raspberry Pi 5 starter kit by filling out a form and answering a couple of questions related to MultiXscale. • MultiXscale at ISC High Performance 2024 – Hamburg, Germany Several MultiXscale CoE members attended ISC High Performance 2024 from 12–16 May in Hamburg. ISC connects public institutions, industry users, and developers in HPC, ML, and quantum computing. MultiXscale MultiXscale Deliverable 6.3 Page 5 participated in discussions and side events, continuing to build awareness and collaborations within the HPC community. • MultiXscale at ISC High Performance 2025 – Hamburg, Germany Again, several MultiXscale CoE members attended ISC High Performance 2025 from 10–13 June in Hamburg. Helena Vela (HPCNow!) gave a talk titled "Supporting cutting edge development of LAMMPS with EESSI", highlighting the continuous integration infrastructure that provides the pre-released versions of the scientific software using plugins under development in MultiXscale. MultiXscale was also presented at the EuroHPC JU booth and MultiXscale participated in discussions and side events. We had a reduced presence at the event as our proposal to hold a tutorial at the event was, unfortunately, rejected. • HiPEAC25: Showcasing Excellence and Inclusion in HPC January 20–22, 2025 | Barcelona, Spain At the HiPEAC25 Conference, held in Barcelona from January 20 to 22, 2025, the MultiXscale Centre of Excellence took part in two high-profile workshops organized by the European Centres of Excellence (CoEs). These sessions not only presented cutting-edge technical developments across CoE projects but also placed a strong emphasis on inclusion—particularly the visibility and leadership of women and other underrepresented groups in the HPC community. The workshops, titled "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", served as a platform to highlight both scientific innovation and the growing role of diversity in shaping the future of high-performance computing. Funded by the EuroHPC Joint Undertaking, these events marked a significant step toward fostering a more inclusive and equitable HPC ecosystem—demonstrating that excellence and inclusion must go hand in hand as we move toward the exascale era and beyond. • EESSI featured in the EuroHPC JU Blog post: “EESSI Does It! An Award-Winning Software Story” In April 2025, EESSI featured in the EuroHPC JU blog post titled “EESSI Does It! An Award-Winning Software Story”, highlighting its recognition with the HPCwire Readers’ Choice Award for Best HPC Programming Tool or Technology. The blog celebrated EESSI’s achievement in delivering a robust, ready-to-use scientific software stack that simplifies deployment and enhances performance across HPC systems. This recognition reflects EESSI’s growing impact within the research community by enabling smoother workflows and broad accessibility on EuroHPC infrastructures. • Supercomputing in Europe podcast episode - "MultiXscale - How open-source powers Europe’s HPC community" NCC Belgium discussed with Kenneth and Lara from the HPC team at Ghent University in Belgium about their work in the Centre of Excellence and , the goal of which is to build a common stack of scientific software installations for HPC systems and beyond, including laptops, personal workstations and cloud infrastructure. 2.2 CASTIEL2 eco-system events and activities Worthy of particular mention are the events and activities that MultiXscale has participated in related to CASTIEL2 (which includes the National Competence Centers (NCCs) and Center of Excellences (CoEs)). • Austrian-Slovenian HPC Meeting 2024 – ASHPC24 The MultiXscale coordinator delivered a talk and presented a poster at ASHPC24, held from 11–13 June 2024 at Seeblickhotel Grundlsee, Austria and chaired the program committee, reinforcing MultiXscale’s leadership in regional HPC collaboration. • MultiXscale at the Nordic Industry Days 2024 – Copenhagen, Denmark Alan O’Cais presented MultiXscale and EESSI at the Nordic Industry Days 2024 – Supercomputing: The Gateway to AI, held on 2–3 September 2024 in Copenhagen. The event was organized in collaboration with EuroCC competence centers from Denmark, Norway, Finland, Iceland, and Sweden, along with Dansk Industri. The presentation highlighted how MultiXscale tools support industry-driven AI and HPC solutions. • Exascale Day: Inspiring Future Scientists - October 22, 2024 To celebrate Exascale Day, the MultiXscale CoE together with NCC Slovenia and SLING (Slovenian National Supercomputer Network) hosted an outreach event at the National Institute of Chemistry (NIC). The event was aimed at primary and secondary school students, giving them the opportunity to explore the world of supercomputing. After a short presentation on the role of exascale computing in science (e.g., climate modeling, drug design, materials simulation), students visited the HPC infrastructure at NIC and discussed real-world applications with NIC researchers. The event aimed to spark curiosity and inspire the next generation of scientists and engineers, while also strengthening the connection between HPC and education. MultiXscale Deliverable 6.3 Page 6 • Success Story: EESSI for SKA Radio Astronomy We were also the first of two of the CoEs who delivered a Success Story for CASTIEL2 (due to appear in the CASTIEL2 Success Story Booklet vol.3). In partnership with the SKA project, MultiXscale successfully demonstrated how EESSI can support radio astronomy workflows across the globally distributed SRCnet infrastructure. SKA’s challenge lies in analyzing 700 PB of data annually—a task requiring efficient, scalable software deployment. Software (e.g., AOFlagger, Casacore, DP3, WSClean) was deployed across regional centres in the Netherlands, Japan, Korea, and Canada. This allowed pipeline execution on any node without full container downloads. EESSI’s ability to optimize for different CPU models and reduce network latency showed up to 30% performance improvements. While EESSI isn’t a universal solution for SKA, key components could greatly enhance its software delivery. • Training Coffee break: In April 2025, Jean-Noël Grad and Gerasimos Chourdakis gave a presentation entitled "Organizing successful software community workshops", in which they provided insights into the organization of the ESPResSo Summer schools and preCICE Workshops. • Code of the month: In April 2025, Rudolf Weeber and Jean-Noël Grad (both from the University of Stuttgart) presented the ESPResSo code at the Code of the month series, organized by CASTIEL2. In total, there were 26 participants joining online from Bulgaria, Italy, Belgium, Slovenia, the United States, Yemen, Germany, the Netherlands, Lithuania, Slovakia, Norway, North Macedonia, and Turkey. The majority of the participants were part of National Competence Centers (NCCs) or Centers of Excellence (CoEs). In addition, several representatives from the industry participated in the lecture. • Ambassador Program The Ambassador program of MultiXscale (introduced in [3]) began to have its first events in the second reporting period. This concept for Ambassadors has been presented to the CASTIEL2 consortium during the "Training Coffee Break" meetings of CASTIEL2. It has been very well received by the NCCs, and a number of NCC representatives have signed up to the program. •EESSI is being adopted as the main central software stack on MUSICA, the Multi-Site Computer Austria MUSICA, the Multi-Site Computer Austria, is the new national system in Austria. EESSI is being adopted as the main central software stack there. By relying on EESSI, the MUSICA support team is able to focus on site-specific aspects and use cases, rather than spending time on building out a central software stack from scratch. Austria was one of the first NCCs to have an ambassador for EESSI. 2.3 Other events and activities MultiXscale also engages in activities that go beyond the immediate scope of the user community and the EuroHPC ecosystem. • MultiXscale at the OpenModel Exploitation Workshop – Hamburg, Germany On 18 September 2024, Matej Praprotnik was invited to present MultiXscale CoE at the OpenModel Exploitation Workshop in Hamburg. The event featured interactive demos and success stories related to the OpenModel platform, which aims to build a sustainable open-access infrastructure for materials modelling. MultiXscale’s contributions to interoperable simulation workflows were introduced. • EESSI Wins HPCwire Readers’ Choice Award At the end of the year 2024 we were thrilled to announce that EESSI was awarded the 2024 HPCwire Readers’ Choice Award for Best HPC Programming Tool or Technology. This award celebrates the groundbreaking work done by the EESSI and MultiXscale teams, especially in making portable, high-performance scientific software installations easier across diverse HPC environments. This recognition marks a significant milestone for the project, showcasing its growing impact within the global HPC community. It also reinforces the importance of collaborative efforts of EESSI in shaping the future of accessible and efficient high-performance computing. • MultiXscale at the 10th EasyBuild User Meeting in Jülich, Germany On 27 March 2025, experts from the MultiXscale Centre of Excellence gave several talks at the 10th EasyBuild User Meeting in Jülich, Germany, with a strong focus on the European Environment for Scientific Software Installations (EESSI). Lara Peeters and Kenneth Hoste (Ghent University) introduced EESSI, followed by Alan O’Cais (University of Barcelona, CECAM) presenting the MultiXscale CoE. Pedro Santos Neves (University of MultiXscale Deliverable 6.3 Page 13 3.2.3 ESPResSo School 2023 The 2023 iteration of the summer school took place on October 9-13, 2023, under the name “Simulating energy materials with ESPResSo and waLBerla”. It was organized as a hybrid event with 16 speakers/tutors (8 external speakers, 4 ICP speakers/tutors, 4 ICP organizers) and attracted 61 participants: 30 attended on-site (15 external, 15 from the ICP) and 31 attended online (2 of them joined the online hands-on sessions). In total, 77 people attended the event, of which 46 were present on-site. Most on-site participants came from research institutes that use ESPResSo routinely in their scientific projects. It is important to know how the software is currently used and what are the needs of the community. During the social event, participants and school organizers had one-to-one informal discussions to learn about each other’s research topics, discuss the future of the software and the possibility for contributions to its source code. During the community call, external people joined the discussion about the future of ESPResSo. During the school, there were multiple opportunities for on-site participants to meet with developers of the software and share their needs in more details. Book of abstracts was compiled for all contributions and released on Zenodo under a permissive CC-BY 4.0 International license. Participants were invited to fill out a survey form at the end of the school. We received 40 answers out of the 77 registered participants. To better assess the answers regarding the lecture and tutorial content, we asked participants to tell us about their current position in academia. 45% of respondents are PhD students, while one fourth of respondents are students. Two thirds of participants have their home institution in Europe and 22% in Asia. 21% of the participants are female. 3.2.4 ESPResSo School 2024 The 2024 iteration of the Espresso summer school took place as an on-site event with 14 speakers/tutors (8 external speakers, 2 ICP speakers/tutors, 4 ICP organizers) and attracted 30 participants on-site (21 external, 9 from the ICP). In total, 44 people attended the event. Allowing on-site attendance was particularly important to us. Most on-site participants came from research institutes that use ESPResSo routinely in their scientific projects (Košovan group, ICP, Sorbonne University, MultiXscale). It is important to know how the software is currently used and what are the needs of the community. During the school, there were multiple opportunities for on-site participants to meet with developers of the software and share their needs in more details. This was especially useful to help kickstart pressure boundary conditions in ESPResSo (Pablo Blanco, Frederik Hennig), take ownership of staggered grids in pystencils (Alexander Reinauer, Frederik Hennig) and make progress with the hydrogel builder in pyMBE (Pablo Blanco, Somesh Kurahatti. The feedback from on-site participants showed they enjoyed sharing their software needs directly with our team of developers. A book of abstracts was compiled for all contributions and released on Zenodo under a permissive CC-BY 4.0 International license, like in 2023. The majority of participants are affiliated to a European institution; this is attributed to the on-site format of the school. Previous iterations of the school were in hybrid format and allowed more diverse participation. 25 % of participants are PhD students, 20 % are students, 20 % are post-docs and 16 % are professors. 16 % of the participants are female. MultiXscale Deliverable 6.3 Page 14 3.3 MultiXscale CECAM Webinar — Supporting the Development of Multiscale Methods via EESSI On 17 October 2024, the MultiXscale Centre of Excellence, in collaboration with CECAM, hosted a half-day webinar titled "Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)." The webinar began with an Introduction to EESSI presented by Kenneth Hoste (Ghent University), who offered a comprehensive overview of the European Environment for Scientific Software Installations. He explained EESSI’s core objectives—simplifying and standardizing software deployment across diverse HPC systems—and highlighted its increasing importance within the European HPC ecosystem. This was followed by a series of application-oriented presentations that demonstrated how EESSI supports and enhances specific multiscale simulation workflows: • Jean-Noël Grad (University of Stuttgart) presented on the scalability of the ESPResSo simulation package, showcasing how its performance has been significantly improved within the EESSI environment. • Alan O’Cais (University of Barcelona) gave a focused talk on Continuous Integration and Deployment (CI/CD) services for ESPResSo and pyMBE, illustrating how automated workflows can streamline development and ensure reproducibility. • Tilen Potisk (National Institute of Chemistry) introduced new LAMMPS plugins developed for ultrasound simulations using OBMD and ALL, demonstrating how EESSI facilitates the integration and deployment of these advanced tools. • Rodrigo Bartolomeu (Jülich Supercomputing Centre) discussed the performance portability and scalability of simulation codes through the use of Kokkos and ALL frameworks, emphasizing how EESSI supports crossplatform compatibility. • Matteo Zanfrognini (LEONARDO) showcased the use of waLBerla for simulating turbulent flows, while Alan O’Cais provided additional insights into how EESSI supports waLBerla applications with consistent and efficient software environments. • Céline Merlet (University of Toulouse) concluded the technical program with a presentation on mesoscopic simulations of full supercapacitor systems using pystencils within EESSI, underlining the framework’s value in supporting complex, multiscale scientific research. This webinar exemplified the MultiXscale CoE’s commitment to advancing multiscale simulations in fields of high industrial and societal relevance—including battery technology, non-invasive biomedical diagnostics, and rotorcraft design. It also emphasized how EESSI fosters collaboration and reusability by providing a robust, scalable, and portable software environment. A key objective of the session was to raise awareness and promote the adoption of EESSI among the wider scientific community. The webinar recordings are available on both YouTube and Lhumos. MultiXscale Deliverable 6.3 Page 15 3.4 MultiXscale Hackathon collaboration with NCC Slovenia As part of the Days of the Slovenian Supercomputer Network 2024, a MultiXscale Hackathon was organized on the afternoon of December 3, 2024 in Ljubljana, Slovenia. The event was held in collaboration with NCC Slovenia and brought together researchers and early-career scientists for a hands-on experience with multiscale simulation techniques and high-performance computing infrastructure. The hackathon began with a 1-hour theoretical session, which introduced participants to the core concepts behind multiscale modeling. The session included an elevator pitch of the MultiXscale Centre of Excellence, an introduction to ultrasound and open boundary water simulations, the basics of using the LAMMPS molecular dynamics code (with GPU acceleration via Kokkos), and a walkthrough of EESSI. This part of the event was streamed live and is available for viewing at the following links: •https://video.arnes.si/en/watch/gv5sq8yh30l2 •https://video.arnes.si/en/watch/6gwlfrwrj2pd •https://video.arnes.si/en/watch/gv5sq8yh30l2 After the lecture, the participants engaged in a 2-hour hands-on challenge, where they ran a LAMMPS simulation of a flow past a sphere, using Kokkos acceleration within the EESSI environment, executed on the VEGA supercomputer. This practical session allowed attendees to directly apply what they had learned, gaining experience in setting up and running simulations in a real HPC environment. All attendees came from Slovenian research institutions, primarily PhD students and postdoctoral researchers. A total of 16 participants participated in the hackathon, including 6 female and 10 male participants (see Fig. 3). Figure 3: Attendance information related to the gender split at the MultiXscale Hackathon. The MultiXscale Hackathon proved to be an effective training and outreach activity, supporting knowledge exchange and skill development in high-performance computing and multiscale simulation. It also strengthened connections between national HPC users and the broader European infrastructure initiatives supported by the MultiXscale CoE. MultiXscale Deliverable 6.3 Page 16 4 Technical training events In MultiXscale, we are committed to training and outreach through both online and in-person events. We generate and provide high-quality training content tailored to multiscale modeling, aiming to support researchers, students, and the broader scientific community. The original task description for Task 6.3 some key target areas for such training: • Application-specific training for key CoE applications • Using EESSI as an end-user • Leveraging EESSI as an application developer • Contributing an application or library to EESSI • Using EESSI correctness, performance and scalability tests • Providing EESSI as a hosting site The first item has already been extensively addressed in Section 3and in this Section we focus on the more technical topics that form the other bullet points. 4.1 Introduction to EESSI The Introduction to EESSI training was developed during RP1. It is geared towards using EESSI as an end user, and has been delivered multiple times throughout the course of the project. To raise awareness as broadly as possible, we included this introduction as part of all scientific tutorials we conducted. It has served as a key resource for familiarizing users with the EESSI infrastructure and its practical applications across diverse HPC environments. 4.1.1 Events where "An Introduction to EESSI" has been given Below is the list of some of the events where EESSI was presented: • deRSE24 (Germany, March 5-7, 2024, "EESSI-going scientific software installations") • Norwegian Bioinformatics Days (Norway, May 28, 2024, "Making it EESSI to run bioinformatics workflows") • 9th EasyBuild User Meeting (Sweden, April 23-25, "Contributing to EESSI") • Webinar part of the NRIS Talks (online, October 3, 2024, "Webinar on Introduction to EESSI") • Online course (organizers: EuroCC AT, SI & VSC & CoE MultiXscale, October 4, 2024, "Introduction to EESSI – European Environment for Scientific Software Installations") • MultiXscale-CECAM webinar (online, October 17, 2024, "Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)") • EuroHPC User Day 2024 (Netherlands, October 22, 2024, "HPC ecosystem tools session") •EPICURE Webinar (online, November 15, 2024, "Streaming Optimised Scientific Software: an Introduction to EESSI) • Webinar part of NRIS Talks (online, November 28, 2024, "How to build on top EESSI using EasyBuild") • Webinar (online, December 13, 2024, "Building Software With Ease: an Introduction to EasyBuild") • SURF Advanced Computing User Day (Utrecht, December 12, 2024, "Keeping it Simple, Keeping it #EESSI") • 10th EasyBuild User Meeting in Juelich (Germany, March 25-27, 2025, "Introduction to the European Environment for Scientific Software Installations (EESSI)") •CECAM Flagship Workshop (Slovenia, April 8-11, 2025, "Scientific Software made EESSI") • SURF Research Day 2025 (Netherlands, May 20, 2025, "The same software on any research infrastructure, wouldn’t that be EESSI?") •EESSI webinar series (online, May 5 - June 2, 2025) • Industry meeting organized by Lenovo and NVIDIA (online, June 18, 2025, "Introduction to EESSI") The sheer volume of these events hopefully makes it clear the extent of the effort that the project has undertaken to publicise the project outcomes. MultiXscale Deliverable 6.3 Page 17 4.2 EESSI webinar series MultiXscale has had a large number of training events related to EESSI, many of which are covered in this report. During that period EESSI has been under heavy development in the context of the project. At the end of RP2 we are entering a new stage where EESSI is increasingly stable. Indeed this is true to the point that EESSI now forms part of the EuroHPC Federation Platform (EFP), and is being used as a base software stack for national HPC facilities. With this in mind, we would also like EESSI to move to a more stable configuration for training and have chosen to create a webinar series that can be delivered on an annual basis (and as required). The series is intended to cover a range of different use cases: • end users of EESSI, • application developers, and, • sites that provide access to EESSI. The first iteration of the EESSI webinar series was held in May/June 2025. All of the webinars were supported not just by the speakers, but also a team of people available to answer questions in the dedicated Slack channel assigned to the event. 4.2.1 Webinar Series Program EuroHPC CoE MultiXscale provided EESSI webinar series, which took place on five consecutive Mondays from May 5 to June 2, 2025. The sessions, entitled •5 May 2025 — Introduction to EESSI Speakers: Richard Topuchain (Univ. of Bergen), Helena Vela (Do IT Now); Moderators: Thomas Röblitz & Kenneth Hoste. Discover how EESSI is transforming the way scientific software is deployed and shared across HPC systems, cloud platforms, and even laptops. In this session, we’ll introduce the motivation behind EESSI, its architecture, and how you can start using a fully pre-built, modular software environment — no matter where you compute. Whether you’re an HPC user, sysadmin, or developer, this webinar will show how EESSI can help you save time, improve reproducibility, and simplify your scientific workflows. •12 May 2025 — Introduction to CernVM-FS Speakers: Valentin Volkl (CERN), Kenneth Hoste. CernVM-FS, the CernVM File System a.k.a. CVMFS (https://cernvm.cern.ch/fs), is a file distribution service that is particularly well suited to distribute software installations across a large number of systems world-wide in an efficient way. In this webinar, we will introduce you to CernVM-FS, show how to access existing CernVM-FS repositories (like EESSI, cover some aspects specific to using CernVM-FS on HPC systems. It is intended for people who are interested in CernVM-FS (system administrators, support team members, researchers, etc.), no specific prior knowledge or experience with it is required. •19 May 2025 — Introduction to EasyBuild (incl. EasyBuild 5.0.0) Speaker: Kenneth Hoste. EasyBuild is an open-source software installation tool written in Python that aims to support the various installation procedures used by the vast collection of software packages that are typically installed from source code in an HPC environment. In this webinar, we will introduce you to EasyBuild, show how to install and configure it, and present basic usage through hands-on demos. We will also cover some new capabilities that are supported by the recently released EasyBuild v5.0.0. •26 May 2025 — EESSI for CI/CD Speaker: Alan O’Cais (CECAM, Univ. of Barcelona). MultiXscale Deliverable 6.3 Page 18 We demonstrate how EESSI can be used to support a Continuous Integration (CI) pipeline. We also show this can be extended to include support for your building your application using EasyBuild (on top of EESSI). With this in place, the application is then a very good position to be integrated into EESSI, providing a powerful mechanism for Continuous Deployment (CD). These CI/CD pipelines allow application owners to automate scientific software building and deployment, even where the applications have very complex dependencies and (potentially) specific hardware requirements. •2 June 2025 — Using EESSI as the base for a system stack Speakers: Bob Dröge & Pedro Santos Neves (Univ. of Groningen). Despite being very open to community contributions, EESSI is unlikely to provide all the software you want to offer on your system as an HPC site. For instance, it will never be able to provide proprietary software due to license constraints. This session focuses on how you can use EESSI as the base for a system software stack, and easily build additional software on top and add it to your local software share. A recommended setup using CernVM-FS will be shown, but pointers for using any other (shared) filesystem will also be given. Finally, we will show how the EESSI build workflow (using a build bot and pull requests) can be adopted for your local software installations. This webinar is particularly intended for system administrators or support team members that maintain the central software stack for the users of their HPC infrastructure, but it can also be useful for end users who want to install additional software. The sessions included useful troubleshooting tips, installation guidelines, and a lecture on using EESSI in continuous integration environments. Furthermore, the sessions addressed various ways to contribute to EESSI (e.g., by creating easyconfig files). Several hands-on demonstrations and interactive sessions further enhanced the webinar experience. To facilitate support and communication, a dedicated Slack channel was created and all materials, including slides and video recordings, were made publicly available (at https://www.eessi.io/docs/training/2025/webinar-series-2025Q2/). The Q2 2025 EESSI webinar series comprehensively supported various modes of involvement with the project. The first session introduced using EESSI as an end-user by demonstrating its benefits for reproducible and consistent software environments across systems. Application developers benefit from sessions like the EasyBuild and CernVMFS introductions, which illustrate how to leverage EESSI to develop and distribute software, facilitating standardized build and deployment pipelines. The session on CI/CD pipelines illustrates the use of EESSI correctness, performance, and scalability tests by showcasing automated validation strategies. Finally, the webinar on using EESSI as a base for a system stack offers insights into providing and extending EESSI as a hosting site, including best practices for system administrators extending or mirroring the infrastructure. Together, these sessions offer a structured and practical pathway for engaging with EESSI across multiple roles. 4.2.2 Event statistics Figure 4: Graph showing the participant attendance across the EESSI webinar sessions. MultiXscale Deliverable 6.3 Page 19 Figure 5: Graph detailing the attendance information of registered participants in the EESSI webinar series. The use and importance of the EESSI webinar series was reflected in the total number of registered participants, which reached 168. The details regarding the sector from which the participants come, their gender, and demographic information are presented in Fig. 5, while the number of participants per series is illustrated in Fig. 4. 4.3 Other technical tutorials and webinars The previous sections covered the critical aspects of the technical training content. In this section we include some other items that are worthy of specific mention. 4.3.1 EESSI tutorial at HiPEAC This tutorial introduced CernVM-FS, a distributed read-only filesystem designed to efficiently stream software installations on-demand, and EESSI, a shared repository of optimised scientific software installations (not recipes) that can be used on a variety of systems, regardless of which flavor/version of Linux distribution or processor architecture is used, or whether it’s a full size HPC cluster, a cloud environment, or a personal workstation. It covered installing and configuring CernVM-FS, the usage of EESSI, installing software into and on top of EESSI, and advanced topics like GPU support and performance tuning. The tutorial served as a precursor for some of the content covered in the EESSI Webinar Series (Section 4.2) 4.3.2 "From zero to cloud (the EESSI way)" In the session "From zero to cloud (the EESSI way)" held at HPCKP25 (Spain, June 3-5, 2025), Alan O’Cais and Helena Vela presented how EESSI simplifies and standardizes scientific software deployment across high-performance computing (HPC), cloud platforms, and personal laptops. They discuss EESSI’s motivations, modular architecture, and MultiXscale Deliverable 6.3 Page 20 how users can quickly access ready-to-use environments. The session includes a live demo of deploying EESSI to a cloud instance and running on cloud-based Slurm clusters. This event is of particular significance as the audience was primarily SMEs. The content was geared in particular towards showing how useful EESSI can be in a cloud environment. Both of these aspects are of particular relevance to WP7. 4.3.3 EESSI used in an ESiWACE CoE webinar on Extrae + Paraver ESiWACE3 CoE and the National Competence Center for HPC in Austria organized the training event "Extrae and Paraver: Profiling Weather and Climate Applications" on January 27, 2025, as part of the CASTIEL2 Training Sprint. The course focused on the BSC performance analysis tools (widely used in POP3 CoE), which are a set of different tools to support developers in the evaluation, tuning, and optimization of their codes. EESSI provided the installations of such tools, in a collaboration between MultiXscale CoE, POP3 CoE and ESiWACE CoE. MultiXscale Deliverable 6.3 Page 21 References Acronyms used CD Continuous Deployment CI Continuous Integration HPC High Performance Computing CECAM Centre Européen de Calcul Atomique et Moléculaire WP Work Package CoE Center of Excellence JSC Jülich Supercomputing Centre NCC National Competence Center SAC Scientific Advisory Committee RP Reporting Period SME small to medium enterprise EFP EuroHPC Federation Platform Software mentioned EESSI European Environment for Scientific Software Installations ESPResSo Extensible Simulation Package for Research on Soft Matter Systems waLBerla Widely Applicable Lattice Boltzmann solver from ERLAngen URLs referenced Page ii https://www.multixscale.eu ... https://www.multixscale.eu https://www.multixscale.eu/deliverables ... https://www.multixscale.eu/deliverables Internal Project Management Link ... https://github.com/multixscale/planning/issues/89 [email protected] ... mailto:[email protected] http://creativecommons.org/licenses/by/4.0 ... http://creativecommons.org/licenses/by/4.0 Page iii "Modeling & Simulation of Fluid-Structure Interactions Across Scales" ... https://www.cecam.org/workshop-details/ modeling-simulation-of-fluid-structure-interactions-across-scales-1435 Simulating soft matter across scales ... https://www.cecam.org/workshop-details/simulating-soft-matter-across-scales-1324 Page 2 EESSI webinar series was held in May/June 2025 ... https://www.eessi.io/docs/training/2025/webinar-series-2025Q2/ Page 6 Success Story Booklet vol.3 ... https://www.eurocc-access.eu/services/document-library/ MUSICA ... https://docs.vsc.ac.at/systems/musica.html Page 7 "Vanguards of HPC-AI: Ghent University’s Lara Peeters Uses HPC to Fuse Image Analytics and Art" ... https:// insidehpc.com/2025/05/vanguards-of-hpc-ai-ghent-universitys-lara-peeters-uses-hpc-to-fuse-image-analytics-and-art/ SC25 HPC Ignities Women’s History Month ... https://sc25.supercomputing.org/2025/03/women-igniting-innovation-in-hpc/ Code for Thought ... https://codeforthought.buzzsprout.com/1326658 Page 8 "Modeling & Simulation of Fluid-Structure Interactions Across Scales" ... https://www.cecam.org/workshop-details/ modeling-simulation-of-fluid-structure-interactions-across-scales-1435 Page 9 https://plus.cobiss.net/cobiss/si/en/bib/231451395#full ... https://plus.cobiss.net/cobiss/si/en/bib/ 231451395#full Page 11 5-day summer school on soft matter physics .. . https://espressomd.org/wordpress/community-and-support/ espresso-summer-school/ CECAM-DE-SMSM ... https://www.cecam.org/cecam-de-smsm Simulating soft matter across scales ... https://www.cecam.org/workshop-details/simulating-soft-matter-across-scales-1324 Simulating soft matter across scales ... https://www.cecam.org/workshop-details/simulating-soft-matter-across-scales-1324 MultiXscale Deliverable 6.3 Page 22 Page 13 Simulating energy materials with ESPResSo and waLBerla ... https://www.cecam.org/workshop-details/ 1229 Page 14 "Supporting the Development of Multiscale Methods via the European Environment for Scientific Software Installations (EESSI)." ... https://www.cecam.org/webinar-details/multixscale-cecam-webinar-supporting-development-multiscale-methods-european-environment-scientific-software-installations-eessi YouTube ... https://www.youtube.com/watch?v=Zy7sFSbqSxM&list=PLeIlwLynDBkXQ28ALXeSmhwFlh9KTvLsU Lhumos ... https://lhumos.org/player/3/0/67165adbe4b08465348653da/67165af4e4b08465348653e1? ordered=true Page 15 https://video.arnes.si/en/watch/gv5sq8yh30l2 ... https://video.arnes.si/en/watch/gv5sq8yh30l2 https://video.arnes.si/en/watch/6gwlfrwrj2pd ... https://video.arnes.si/en/watch/6gwlfrwrj2pd https://video.arnes.si/en/watch/gv5sq8yh30l2 ... https://video.arnes.si/en/watch/gv5sq8yh30l2 Page 16 EPICURE ... https://epicure-hpc.eu/ Page 17 EFP ... https://eurohpc-ju.europa.eu/paving-way-eurohpc-federation-platform-2024-12-19_en base software stack for national HPC facilities ... https://www.multixscale.eu/2025/06/13/eessi-is-being-adopted-as-the-main-central-software-stack-on-musica-the-multi-site-computer-austria/ EESSI webinar series was held in May/June 2025 ... https://www.eessi.io/docs/training/2025/webinar-series-2025Q2/ EasyBuild ... https://easybuild.io Page 18 https://www.eessi.io/docs/training/2025/webinar-series-2025Q2/ ... https://www.eessi.io/docs/training/ 2025/webinar-series-2025Q2/ Page 19 HPCKP25 ... https://hpckp.org/annual-meeting/ Page 20 "Extrae and Paraver: Profiling Weather and Climate Applications" ... https://events.vsc.ac.at/event/ 149/page/419-agenda-content CASTIEL2 Training Sprint ... https://eurohpc-ju.europa.eu/eurocc-2-and-castiel-2-promoting-hpc-boost-digital-skills-jobs-and-industrial-competitiveness-europe-2023-02-03_ en BSC performance analysis tools ... https://tools.bsc.es/ POP3 CoE ... https://pop-coe.eu/ Citations [1] T. Röblitz, “D6.2 - training activity technical support infrastructure,” Jan. 2025. [Online]. Available: https: //doi.org/10.5281/zenodo.14603492 [2] A. O’Cais, K. Hoste, J.-N. Grad, C. van Leeuwen, L. Peeters, S. Kamath, T. Röblitz, R. Topouchian, B. Dröge, P. S. Neves, and R. Weeber, “Portable test run of espresso on eurohpc systems via eessi,” Procedia Computer Science, vol. 255, pp. 122–129, 2025, proceedings of the Second EuroHPC user day. [Online]. Available: https://www.sciencedirect.com/science/article/pii/S1877050925006283 [3] A. O‘Cais, “D6.1 - guidelines for community outreach, education, and training,” Jan. 2024. [Online]. Available: https://doi.org/10.5281/zenodo.10451845