Centre of Excellence in exascale-oriented application co-design and delivery for multiscale simulations

Projektinformationen

MultiXscale

ID Finanzhilfevereinbarung: 101093169

DOI

10.3030/101093169

EK-Unterschriftsdatum 9 Dezember 2022

Startdatum 1 Januar 2023

Enddatum 31 Dezember 2026

Finanziert unter

• Digital, Industry and Space

Gesamtkosten

€ 5 981 112,50

EU-Beitrag

€ 2 990 555,78

Koordiniert durch

KEMIJSKI INSTITUT
Slovenia

CORDIS bietet Links zu öffentlichen Ergebnissen und Veröffentlichungen von HORIZONT-Projekten.

Links zu Ergebnissen und Veröffentlichungen von RP7-Projekten sowie Links zu einigen Typen spezifischer Ergebnisse wie Datensätzen und Software werden dynamisch von OpenAIRE abgerufen.

Leistungen

Documents, reports (22)

Interim report on Community outreach, Education, and Training

Interim report covering progress in Task 6.3 relating to training material creation and delivery.

Lattice-gas model with on-the-fly molecular simulations

Technical report on molecular simulations and lattice-gas model.

Report on stable, shared software stack

Final report on the development of a stable, shared software stack

Dissemination and Communication Plan

Description of the communication and dissemination strategy, the activities to be undertaken to achieve this, and KPIs to monitor progress. Dissemination results will be reported in the periodic and final reports.

Portable test suite for shared software stack

Final report on the portable test suite for the shared software stack

Exascale pathways for performance portable electrostatics solvers

Report on exascale pathways for performance portable electrostatics solvers and further plans

Report on shared software stack prototype

Intermediate report on development of a stable, shared software stack

Guidelines for Community Outreach, Education, and Training

Template and formatting guidelines for the training content to be provided. Organisational guidelines for CoE events (online, in-person train-the-trainers event, hybrid events with Ambassador support). Documentation of available technical infrastructure.

Intermediate report on Dissemination, Communication and Exploitation

Report covering all tasks performed during the execution of WP7.

Technical report on performance-portable electrostatics

Review of the development of performance-portable electrostatic solvers developed as a community library.

Software release of lattice-gas simulation modules for PyStencils/waLBerla

Software release of lattice-gas simulation modules for PyStencils/waLBerla, including user guide

ESPresSo: Progress towards Exascale

Progress report on the scalability of ESPresSo with a focus on short-range interactions, electrostatics and hydrodynamics using lattice-Boltzmann

Project Collaboration Plan

Plan of how MultiXscale will collaborate internally, with the wider EuroHPC ecosystem as well as with associated partners and supporters, with defined common objectives and activities.

Training Activity Technical Support Infrastructure

Report outlining the technical infrastructure created, maintained and used to support the training activities of the project.

Support for emerging system architectures

Report on support in the shared software stack for emerging system architectures

Coupling the FV and LBM codes

The interface code and scripts to couple the FV and LBM codes for the dynamic solver including technical documentation.

Report on testing provided software

Report on the monitoring and testing of the central shared software stack across the range of supported platforms. Dashboard to present current support status of central software stack on current system architectures.

Dynamic sub-grid models extension

Software release of the dynamic sub-grid models extension to LB open source code capable of accommodating complex geometries.

OBMD library for LAMMPS

OBMD library with plugin for LAMMPS (including user guide, programmer’s manual, architectural document)

Plan for the design of a portable test suite

Plan on how to design a test suite for the shared software stack that can run on a wide range of systems.

Accuracy and feasibility of simulating fluid-elastic structure interaction in regular geometries

Technical Report demonstrating accuracy and feasibility of simulating fluid-elastic structure interaction in regular geometries, including non steady turbulence phenomena, by means of LBM codes.

Report on the current scalability of ESPResSo and the planned work to extend it

Other (3)

Support portal

Report on alternatives that were considered for support portal and motivated selected solution + working support portal and accompanying documentation.

Coupling ESPResSo with waLBerla

Software release of ESPResSo with waLBerla support for Lattice-Boltzmann.

Community contribution policy and GitHub App

Contribution policy for accepting community contributions to shared software stack and a GitHub App to support this.

Data Management Plan (2)

Project Data Management Plan

Data management Plan (DMP) to outline how research data will be collected, generated and handled during and after the project.

Project Data Management Plan - final

Data management Plan (DMP) to outline how research data will be collected, generated and handled during and after the project.

Veröffentlichungen

Conference proceedings (1)

Book of Abstracts of the 2023 ESPResSo Summer School

Autoren: Grad, Jean-Noël
Veröffentlicht in: 2023
DOI: 10.5281/ZENODO.10443263

Peer reviewed articles (8)

Effect of implementations of the N-body problem on the performance and portability across GPU vendors

Autoren: Rodrigo A.C. Bartolomeu, Ren Halver, Jan H. Meinke, Godehard Sutmann
Veröffentlicht in: Future Generation Computer Systems, 2025, ISSN 0167-739X
Herausgeber: Elsevier BV
DOI: 10.1016/j.future.2025.107802

Towards nonlinear thermohydrodynamic simulations via the Onsager-regularized lattice-Boltzmann method

Autoren: null Anonymous
Veröffentlicht in: Physical Review Research, 2025, ISSN 2643-1564
Herausgeber: American Physical Society (APS)
DOI: 10.48550/ARXIV.2501.16000

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

Autoren: Lahrar, El Hassane; Merlet, Céline
Veröffentlicht in: Faraday Discussions, 2025, ISSN 1364-5498
Herausgeber: Royal Society of Chemistry, Faraday Society
DOI: 10.48550/ARXIV.2404.17054

Effect of implementations of the N-body problem on the performance and portability across GPU vendors

Autoren: Rodrigo A.C. Bartolomeu, René Halver, Jan H. Meinke, Godehard Sutmann
Veröffentlicht in: Future Generation Computer Systems, Ausgabe 169, 2025, ISSN 0167-739X
Herausgeber: Elsevier BV
DOI: 10.1016/J.FUTURE.2025.107802

Portable test run of ESPResSo on EuroHPC systems via EESSI

Autoren: Alan O'Cais, Kenneth Hoste, Jean-Nol Grad, Caspar van Leeuwen, Lara Peeters, Satish Kamath, Thomas Rblitz, Richard Topouchian, Bob Drge, Pedro Santos Neves, Rudolf Weeber
Veröffentlicht in: Procedia Computer Science, Ausgabe 255, 2025, ISSN 1877-0509
Herausgeber: Elsevier BV
DOI: 10.1016/j.procs.2025.02.267

pyMBE: The Python-based molecule builder for ESPResSo

Autoren: David Beyer; Paola B. Torres; Sebastian P. Pineda; Claudio F. Narambuena; Jean-Noël Grad; Peter Košovan; Pablo M. Blanco
Veröffentlicht in: The Journal of Chemical Physics, Ausgabe Volume 161, Ausgabe 2, 2024, ISSN 1089-7690
Herausgeber: AIP Publishing
DOI: 10.1063/5.0216389

Portable test run of ESPResSo on EuroHPC systems via EESSI

Autoren: Alan O'Cais, Kenneth Hoste, Jean-Noël Grad, Caspar van Leeuwen, Lara Peeters, Satish Kamath, Thomas Röblitz, Richard Topouchian, Bob Dröge, Pedro Santos Neves, Rudolf Weeber
Veröffentlicht in: Procedia Computer Science, Ausgabe 255, 2025, ISSN 1877-0509
Herausgeber: Elsevier BV
DOI: 10.5281/ZENODO.15312512

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

Autoren: El Hassane Lahrar; Celine Merlet
Veröffentlicht in: Faraday Discussions, 2024, ISSN 1364-5498
Herausgeber: The Royal Society of Chemistry
DOI: 10.1039/D4FD00082J

Other (2)

Book of Abstracts of the 2023 ESPResSo Summer School

Autoren: Jean-Nol Grad (editor)
Veröffentlicht in: 2023
Herausgeber: Zenodo / Institute for Computational Physics, University of Stuttgart
DOI: 10.5281/zenodo.10443264

Book of Abstracts of the 2024 ESPResSo Summer School

Autoren: Jean-Noël Grad (editor)
Veröffentlicht in: 2024
Herausgeber: Zenodo / Institute for Computational Physics, University of Stuttgart
DOI: 10.5281/ZENODO.13933146

Book chapters (2)

Preparing to Hit the Ground Running: Adding RISC-V Support to EESSI

Autoren: Julián Morillo, Caspar Van Leeuwen, Bob Dröge, Kenneth Hoste, Lara Peeters, Thomas Röblitz, Alan O’Cais
Veröffentlicht in: Lecture Notes in Computer Science, High Performance Computing. ISC High Performance 2024 International Workshops, 2024
Herausgeber: Springer Nature Switzerland
DOI: 10.1007/978-3-031-73716-9_21

Assessing the Performance of Portable Programming Models Across GPU Vendors for the N-Body Problem

Autoren: Rodrigo A. C. Bartolomeu, René Halver, Jan H. Meinke, Godehard Sutmann
Veröffentlicht in: Lecture Notes in Computer Science, Parallel Processing and Applied Mathematics, 2025, ISBN 978-3-031-85700-3
Herausgeber: Springer Nature Switzerland
DOI: 10.1007/978-3-031-85700-3_9