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17 October 2024 | 09:00 -13:00 CEST The goal of the MultiXscale EuroHPC Centre-of-Excellence is to enable the simulation of hydrodynamics at different length scales, from atomistic to continuum models, on large scale HPC resources like those provided by EuroHPC systems. It will do this via 3 scientific showcases:  This webinar provides an introduction to EESSI and demonstrates how it supports the development of the key MultiXscale application codes—LAMMPS, waLBerla, and ESPResSo. Discover how EESSI accelerates scientific software installations and development, enabling cutting-edge research in multiscale modeling across various scientific domains. Perfect for researchers, developers, and engineers looking to enhance their software efficiency. This webinar is a joint effort between the CoE MultiXscale EuroHPC and CECAM. Moderators: Matej Praprotnik (NIC), Sara Bonella (CECAM) Zoom link: https://epfl.zoom.us/s/63031772254 Program: 09:00 – 09:15 Welcome message and introduction (Matej Praprotnik, National Institute of Chemistry and Sara Bonella, CECAM) 09:15 – 09:45 Introduction to EESSI (Kenneth Hoste, Ghent University) 09:45 – 10:20 Improving the Scalability of Energy Materials Simulations in ESPResSo (Jean-Noël Grad, University of Stuttgart) 10:20 – 10:25 EESSI CI/CD services for ESPResSo and pyMBE (Alan O`Cais, University of Barcelona) 10:25 – 10:40 Q&A 10:40 – 11:00 Coffee break 11:00 – 11:20 Digital twin for ultrasound through OBMD plugin for LAMMPS (Tilen PotiskNational Institute of Chemistry)  11:20 – 11:40 Performance Portability and Scalability of Codes: Kokkos and ALL (Rodrigo Bartolomeu, Jülich Supercomputing Centre) 11:40 – 12:05 Usage of waLBerla for simulation of turbulent flows (Matteo Zanfrognini, LEONARDO) 12:05 – 12:10 Supporting waLBerla applications in EESSI(Alan O`Cais, University of Barcelona) 12:10 – 12:30 Mesoscopic simulations of full supercapacitors using pystencils in EESSI (Céline Merlet, University of Toulouse) 12:30 – 13:00 Q&A

Alan O ‘Cais presented MultiXScale and EESSI as part of the Nordic Industry Days 2024 – Supercomputing the gateway to AI, which took place 2-3 September 2024 in Copenhagen. It was a collaboration between the EuroCC competence centres in Denmark, Norway, Finland, Iceland, and Sweden, as well as Dansk Industri. More on the agenda and topics can be found here https://enccs.se/events/nordic-indust….

EESSI has been nominated for the HPCwire Readers’ Choice Awards 2024, in the “Best HPC Programming Tool or Technology” category. You can help us win the award by joining the vote. To vote, you should: 1) Fill out and submit the form to register yourself as an HPCWire reader and access your ballot; 2) Access your ballot here; 3) Select your favorite in one or more categories; 4) Submit your vote by filling in your name, organisation, and email address (to avoid ballot stuffing), and hitting the Done button. Note that you are not required to vote for all categories, you can opt for only voting for one particular nominee in only one of the categories. For example, you could vote for European Environment for Scientific Software Installations (EESSI) in category 13: Best HPC Programming Tool or Technology.

The poster session of the ESPResSo summer school is a great opportunity to present your research and engage in meaningful discussions with soft matter experts and ESPResSo/waLBerla/pyMBE developers. It serves not only as a platform to present your work to your peers but also as a chance to network, gather feedback, and foster collaborations that can extend well beyond the duration of the event. Everyone bringing a poster is invited to present it in a 1 minute lightning talk during the poster session. The poster boards will remain up for the entire duration of the school. 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: We invite all interested to attend the ESPResSo summer school “Simulating soft matter across scales” on October 7-11, 2024, University of Stuttgart, Germany. 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 27th, 2024.

EuroCC Austria and Slovenia are organizing an exciting Sprint Training Event: Introduction to EESSI – European Environment for Scientific Software Installations, together with CoE MultiXscale on 4 October 2024. The European Environment for Scientific Software Installations (EESSI – pronounced “easy”) is a common stack of scientific software for HPC systems and beyond, including laptops, personal workstations, and cloud infrastructure. In many ways it works like a streaming service for scientific software, instantly giving you the software you need, when you need it, and compiled to work efficiently for the architecture you have access to. In this 2-hour online workshop, we’ll explain what EESSI is, how it is being designed, how to get access to it, and how to use it. We’ll give a number of demonstrations and you can try EESSI out yourself. Lecturers Course event page: https://events.vsc.ac.at/e/EESSI-2024-10 Registration: https://events.vsc.ac.at/event/141/registrations/137/

In collaboration with the SKA project, we demonstrated the successful use of European Environment for Scientific Software Installations (EESSI) to run radio astronomy analyses on the globally distributed SRCnet infrastructure. The SKA project faces an immense challenge as it must process and analyze an estimated 700 PB of data each year while operating across a globally distributed infrastructure. It is crucial to ensure that the right software is delivered to the correct locations with optimal performance in order to effectively handle this massive amount of data. By deploying software across multiple SKA regional centres, including those in the Netherlands, Japan, Korea, and Canada, we showcased how EESSI enables seamless and efficient data processing. This proof of concept highlighted the flexibility of EESSI across a variety of systems, such as HPC, Cloud, and Kubernetes, meeting the complex requirements of the SKA’s high-performance data analysis needs. As a proof of concept, we deployed various pieces of software that are normally used as part of a radio astronomy analysis pipeline (AOFlagger, Casacore, IDG, EveryBeam, DP3 and WSClean) through EESSI. This allowed the SKA regional centers to run this pipeline on any node of their distributed infrastructure without the need for downloading complete containers first. EESSI’s capability to optimize software for various CPU models and reduce network traffic and startup latency proved invaluable, which has been shown to deliver up to 30% performance improvements for certain use cases. While EESSI may not be a one-size-fits-all solution for SKA, its key technologies can play an important role in helping to meet these demands. By adopting and integrating select components of EESSI, SKA can improve the efficiency and performance of its software stack.

Thanks to the work developed under MultiXscale CoE we are proud to announce that as of 22 July 2024, Extrae v4.2.0 is available in the EESSI production repository software.eessi.io, optimized for the 8 CPU targets that are fully supported by version 2023.06 of EESSI. This allows using Extrae effortlessly on the EuroHPC systems where EESSI is already available, like Vega and Karolina. It is worth noting that from that date Extrae is also available in the EESSI RISC-V repository risv.eessi.io. Extrae is a package developed at BSC devoted to generate Paraver trace-files for a post-mortem analysis of applications performance. Extrae is a tool that uses different interposition mechanisms to inject probes into the target application so as to gather information regarding the application performance. It is one of the tools used in the POP3 CoE. The work to incorporate Extrae into EESSI started early in May. It took quite some time and effort but has resulted in a number of updates, improvements and bug fixes for Extrae. For full details of the work, see the extended EESSI blog post.

By Jean-Noël Grad GitHub continuous integration and continuous delivery (CI/CD) pipelines can leverage EESSI1 to download pre-built scientific software using the EESSI GitHub Action2. GitHub workflows are routinely used to execute test suites, generate and deploy software documentation, and run executable papers. As a real-world example, we will explore pyMBE3, a molecular builder that simplifies and automates the creation of complex molecular models in the molecular dynamics engine ESPResSo. As part of pyMBE’s software quality assurance, every code contribution is automatically tested against stable ESPResSo releases. This is achieved by a workflow called testsuite.yml4, which loads ESPResSo 4.2.1 and installs the subset of Python dependencies not already provided by EESSI. In a subsequent stage, the test suite is executed to check the software behavior meets our specifications and reproduces published results. The software user guide is generated to verify compliance with the Sphinx specifications, and uploaded as an artifact that can be downloaded by human reviewers to confirm that any new feature is properly documented. After a contribution is merged to the main branch, and upon successful completion of a test suite on the main branch, another workflow called deploy.yml5 automatically reads and uploads the documentation artifact to the pyMBE online user guide6, which is hosted on GitHub Pages. References:

By Jean-Noël Grad We are happy to announce the first release of pyMBE, an open-source Python package designed to facilitate the design of custom coarse-grained models of polyelectrolytes, peptides and proteins in ESPResSo (https://doi.org/10.5281/zenodo.12102635). pyMBE extends the ESPResSo API with methods to automate repetitive and error-prone tasks, such as setting up chemical bonds, non-bonded interactions and reaction methods. pyMBE is maintained by an active community of soft matter researchers with a shared interest in the modeling of weak polyelectrolytes and biomacromolecules. We welcome new users and developers to join the project and contribute new features! Learn more about pyMBE in our recent publication at The Journal of Chemical Physics (https://doi.org/10.1063/5.0216389), where we outline the main features of pyMBE and show how it can be leveraged in computational soft matter research.

The recording and presentation of the talk “Streaming scientific software has never been so EESSI”, by Alan O’Cais, at HPCKP’24 Barcelona are already available online here: Abstract: Have you ever wished that all the scientific software you use was available on all the resources you had access to without having to go through the pain of getting them installed the way you want/need? The European Environment for Scientific Software Installations (EESSI – pronounced “easy”) is a common stack of scientific software installations for HPC systems and beyond, including laptops, personal workstations and cloud infrastructure. In many ways it works like a streaming service for scientific software, instantly giving you the software you need, when you need it, and compiled to work efficiently for the architecture you have access to. In this talk, we’ll explain what EESSI is, how it is being designed, how to get access to it, and how to use it. We’ll include a number of demonstrations and review significant developments of the last 12 months (including support for NVIDIA GPUs, and active development for RISC-V systems). Download PDF