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4th Baltic HPC and Cloud Computing Conference 

MultiXscale CoE contributed with a poster at the 4th Baltic HPC and Cloud Computing Conference, carried out in Riga (Latvia), from 11 to 12 April 2024. Historically, the conference was organized by Riga Technical University, HPCEuropa3 project, University of Tartu, and KTH Royal Institute of Technology. Since the development of National HPC Competence centres (NCCs) all over the Europe, the 4th Baltic HPC and Cloud Computing Conference was organized by six NCCs located near the Baltic sea region: Latvia, Estonia, Lithuania, Sweden, Finland, and Denmark. The recordings from the conference are published on EuroCC-Latvia “SuperS” YouTube channel here.

deRSE24 – Conference for Research Software Engineering in Germany, Würzburg

Author: Jean-Noël Grad The German RSE association (de-RSE) organises a yearly event to foster synergies between RSEs from different fields. This year the conference was located at the Faculty of Mathematics and Computer Science of the University of Würzburg. It attracted 190 participants and featured 131 contributions organised in 6 parallel sessions. There were four tracks dedicated to software provisioning, performance optimization and HPC infrastructure. Speakers shared their experiences leveraging supercomputers with heterogeneous architectures, managing HPC simulation workflows with Snakemake, downloading scientific software via EESSI, conducting large-scale refactoring of C/C++/CUDA code with Coccinelle, and building interoperable and cross-platform parallel applications.Alexander Puck Neuwirth explained how the EESSI[1] stack benefits HPC clusters, cloud-based services and desktop/laptop users. Jean-Noël Grad shared his experience improving the scalability of the software ESPResSo with applications in energy storage for MultiXscale[2] and using the EESSI GitHub Action to automatically test software and executable papers in the cloud. Dörte Carla Sternel presented the NHR Alliance, a German HPC organisation that assists domain scientists in applying for compute time, organises HPC conferences and summer schools, and provides HPC training via courses, workshops and fully-funded three-year PhD scholarships. During the Teaching RSE session, participants were invited to brainstorm strategies to institutionalise the education of RSEs in Germany. While HPC-RSEs have access to a wide selection of training courses offered by supercomputing facilities on the topics of parallel programming, performance analysis, and modern CUDA/C++/Fortran software design, generalist RSEs can have a more difficult time finding non-specialised training opportunities. Existing graduate programmes are typically part of a computer science, data science or HPC specialisation, or are tightly integrated to domain-specific courses, such as bioinformatics.Building upon the definition of the RSE skillset[3] and survey of relevant graduate programs and teaching resources[4], participants explored ideas to better integrate RSE training in existing academic curricula, identify transferable RSE skills that could be part of a course syllabus, and propose ways to train and support RSE teaching staff. The session notes will be summarized in a whitepaper, which will be open for contributions from the RSE community[5]. Many contributions to deRSE24 covered topics that MultiXscale actively engages in, such as improving software parallel performance, portability and provisioning, offering users training, and lowering the barrier to entry in the HPC world. The conference abstracts and slides can be obtained from the event website[6] and the associated Zenodo community[7]. References:[1] Dröge et al. “EESSI: A cross-platform ready-to-use optimised scientific software stack”. In: Software: Practice and Experience 53(1), 2023. doi:10.1002/spe.3075[2] Grad, Weeber, “Report on the current scalability of ESPResSo and the planned work to extend it”. MultiXscale Deliverable, Zenodo, 2023. doi:10.5281/zenodo.8420222[3] Goth et al. “Foundational Competencies and Responsibilities of a Research Software Engineer”, arXiv preprint 2311.11457 [cs.SE], 2023. doi:10.48550/arXiv.2311.11457[4] Learning and Teaching RSE – Better Software, Better Research, https://de-rse.org/learn-and-teach/[5] The teachingRSE project, https://github.com/CaptainSifff/paper_teaching-learning-RSE[6] https://events.hifis.net/event/994/overview[7] https://zenodo.org/communities/derse24

MultiXscale at EuroHPC Summit in Antwerp, Belgium

During the week of 18-21 March 2024, the EuroHPC community will be gathering the Antwerp (Belgium) for the EuroHPC Summit. Partners of the MultiXscale EuroHPC Centre-of-Excellence are actively involved with various aspects of the program. On the first day, the EESSI shared software stack will be showcased during the EuroHPC Demo Lab session of Vega. Pass by on Monday 18 March’24 (15:30-18:00) to witness a hands-on demonstration of how ESPResSo, which is one of the key applications in MultiXscale included in EESSI, can be used on Vega to simulate charged particles confined between two plates of a capacitor with a potential difference. MultiXscale will be featured in the “Centres of Excellence: Deploying Flagship Codes on EuroHPC Supercomputers” session on Tuesday 19 March’24 (11:30-13:00). Join the session to learn how the technical work we are doing can facilitate CI/CD for EuroHPC systems. Later on Tuesday, a poster on MultiXscale will be presented during the first poster session (14:15-15:15). Come visit us, and take home some stickers as a gift! Finally, we will also be actively involved in the “Elevate and Collaborate: European HPC NCCs and CoEs Workshop” on Thursday 21 March’24 (14:00-18:00), in the “Fishbowl” and “Success stories” sessions. We look forward to lots of interesting discussions, see you in Antwerp next week!

Lhumos – The innovative e-learning platform

Given the increasing demand for coding skills in the technology industry, there is a crucial need to enhance code usage and provide training on various methods in High-Performance Computing (HPC) environments. Developed with the support of MaX, CECAM, MARVEL, MultiXscale, and DOME4.0, Lhumos (Learning HUb for MOdeling and Simulation) stands as a groundbreaking educational platform. It is specifically designed to support the upskilling of students, scientists, and industrial users in HPC applications within the material sciences domain. Tailored for both early-career and advanced scientists, this e-learning platform consolidates a wealth of resources. It includes videos, lectures, codes, tutorials, seminars, and exercises covering diverse subjects such as electronic structure calculations, molecular dynamics, high-performance computing, and code optimization. To introduce the Lhumos project and showcase its various sections and materials, an online presentation is scheduled for January 15 at 2 pm CET. The agenda for the event is as follows: You can join the webinar online at https://epfl.zoom.us/j/65060242920?pwd=S3Raa0tqTWNoNDRpT2hJM3k0ZHhldz09. Stay tuned for more upcoming events, workshops, and learning opportunities as Lhumos continues to bridge the gap between theory and application, academia, and industry.

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