Several members of MultiXscale CoE participated from 12 to 16 May at the ISC High Performance 2024, in Hamburg (Germany). This event connects public, industry users and technology developers in the fields of High Performance Computing, Machine Learning, Data Analytics & Quantum Computing. Read further details about MultiXscale participation on this event at the brand new EESSI blog here
We invite all interested to attend the ESPResSo summer school “Simulating soft matter across scales” on October 7-11, 2024, University of Stuttgart, Germany. The school will focus on coarse-grained and lattice-based simulations methods to model soft matter systems at mesoscopic length and time scales. We will simulate coarse-grained ionic liquids in electrolytic capacitors, coarse-grained liquids with machine-learned effective potentials, polymer diffusion, hydrodynamic interactions via the lattice-Boltzmann method, and electrokinetics and catalysis with diffusion-advection-reaction solvers. Lectures will provide an introduction to the physics and simulation model building as well as an overview of the necessary simulation algorithms to resolve physical processes at different time scales. During the afternoon, students will practice running their own simulations in hands-on sessions using ESPResSo and waLBerla. Time will be dedicated to research talks and poster sessions. Invited speakers: Attendance to the summer school is free of charge. To register, go to https://www.cecam.org/workshop-details/1324 and write a short motivation and CV. You can submit a poster abstract until September 1, 2024. Feel free to forward this announcement to interested colleagues. A flyer is available at: https://members.cecam.org/storage/workshop_files/flyer-1715854439.pdf
The All-Hands Meeting held in Slovakia from April 22-24, 2024, was a resounding success, bringing together members from CASTIEL 2, EuroCC 2, and EuroHPC CoE Consortia. This productive event fostered important discussions and set a clear path forward for our collaborative efforts. Discussions focused on enhancing collaboration to attract new users and organize effective training sessions, identifying and promoting mutual benefits for CoEs’ target groups and the dissemination of knowledge across NCCs and CoEs was explored. Copyright ©2024 EuroCC 2, CASTIEL 2, and EuroHPC CoE Consortia
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.
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
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!
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.
