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The International Post-Exascale Project (InPEx) is a pioneering initiative bringing together the brightest minds in the field of high-performance computing, from researchers and engineers to policy organizations and funding bodies. It’s workshops, accompanied by workgroups of experts dedicated on critical topics for Exascale, are designed to foster international collaboration and co-design, essential in the journey towards and beyond Exascale computing. The technical manager of MultiXscale (AlanO’Cais) was invited to participate in the 2024 InPEx Workshop, and in particular contributed to the “Software production and management” topic of the workshop. Lively discussions were held as part of that topic with a general agreement that creating a software installation description format could be very useful to encourage collaboration between the various software installation tools being used “in the wild” (at this particular workshop EasyBuild/EESSI, Spack and Guix were represented).

One of the milestones that we have in MultiXscale is to be able to run the EESSI test suite on at least two different architectures. In the context of EuroHPC that means running on different partitions of the available EuroHPC Supercomputers.  Our initial effort focused on getting the test suite portable between two different supercomputers: Karolina and Vega (the CPU partitions of both are a Zen2 architecture). More recently we have spent time getting the same test suite working on a more “exotic” architecture, the ARM A64FX architecture of Deucalion (currently in pre-production). This has some additional complications for us as CernVM-FS is not yet natively available there. The performance/scalability plots we have measured for the ESPResSo application of MultiXscale are below. For full technical details of how we carried this out (and how you can repeat it for yourself!), please take a look at the EESSI blog post on this milestone. We look forward to reporting increased performance for ESPResSo in the future as we implement some of the ideas suggested in our recent deliverable on this topic.

New Paper available at Faraday Discussions Journal: “Investigating the effect of particle size distribution and complex exchange dynamics on NMR spectra of ions diffusing in disordered porous carbons through a mesoscopic model”. The document is accesible for download here. The poster was recently presented at CECAM workshop: “Electrochemical Interfaces in Energy Storage: Advances in Simulations, Methods and Models”, carried out in CECAM-HQ-EPFL, Lausanne (Switzerland), from 18 to 21 June 20024.

Our coordinator, Matej Praprotnik, gave a talk and presented MultiXscale poster at the Austrian-Slovenian HPC Meeting 2024 – ASHPC24. He also chairs the Program committee. The event was carried out at Seeblickhotel Grundlsee (Austria) from 11-13 June 2024. ASHPC24 was organized by EuroCC Austria – National Competence Centre for Supercomputing, Big Data and Artificial Intelligence, Austria and  EuroCC Slovenia in cooperation with the Vienna Scientific Cluster (VSC), Austria; the Research Area Scientific Computing in Innsbruck, Austria and the Slovenian consortium for high performance computing (SLING). Further information is available online here: https://www.ashpc.at/

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!