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CORDIS - EU research results
CORDIS

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

CORDIS provides links to public deliverables and publications of HORIZON projects.

Links to deliverables and publications from FP7 projects, as well as links to some specific result types such as dataset and software, are dynamically retrieved from OpenAIRE .

Deliverables

Interim report on Community outreach, Education, and Training (opens in new window)

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

Lattice-gas model with on-the-fly molecular simulations (opens in new window)

Technical report on molecular simulations and lattice-gas model.

Report on stable, shared software stack (opens in new window)

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

Dissemination and Communication Plan (opens in new window)

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 (opens in new window)

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

Exascale pathways for performance portable electrostatics solvers (opens in new window)

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

Report on shared software stack prototype (opens in new window)

Intermediate report on development of a stable, shared software stack

Guidelines for Community Outreach, Education, and Training (opens in new window)

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 (opens in new window)

Report covering all tasks performed during the execution of WP7.

Technical report on performance-portable electrostatics (opens in new window)

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

Software release of lattice-gas simulation modules for PyStencils/waLBerla (opens in new window)

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

ESPresSo: Progress towards Exascale (opens in new window)

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

Project Collaboration Plan (opens in new window)

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 (opens in new window)

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

Support for emerging system architectures (opens in new window)

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

Coupling the FV and LBM codes (opens in new window)

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

Report on testing provided software (opens in new window)

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 (opens in new window)

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

OBMD library for LAMMPS (opens in new window)

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

Plan for the design of a portable test suite (opens in new window)

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 (opens in new window)

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 (opens in new window)
Support portal (opens in new window)

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

Coupling ESPResSo with waLBerla (opens in new window)

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

Community contribution policy and GitHub App (opens in new window)

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

Project Data Management Plan (opens in new window)

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 (opens in new window)

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

Publications

Book of Abstracts of the 2023 ESPResSo Summer School (opens in new window)

Author(s): Grad, Jean-Noël
Published in: 2023
DOI: 10.5281/ZENODO.10443263

Effect of implementations of the N-body problem on the performance and portability across GPU vendors (opens in new window)

Author(s): Rodrigo A.C. Bartolomeu, Ren Halver, Jan H. Meinke, Godehard Sutmann
Published in: Future Generation Computer Systems, 2025, ISSN 0167-739X
Publisher: Elsevier BV
DOI: 10.1016/j.future.2025.107802

Towards nonlinear thermohydrodynamic simulations via the Onsager-regularized lattice-Boltzmann method (opens in new window)

Author(s): null Anonymous
Published in: Physical Review Research, 2025, ISSN 2643-1564
Publisher: 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 (opens in new window)

Author(s): Lahrar, El Hassane; Merlet, Céline
Published in: Faraday Discussions, 2025, ISSN 1364-5498
Publisher: 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 (opens in new window)

Author(s): Rodrigo A.C. Bartolomeu, René Halver, Jan H. Meinke, Godehard Sutmann
Published in: Future Generation Computer Systems, Issue 169, 2025, ISSN 0167-739X
Publisher: Elsevier BV
DOI: 10.1016/J.FUTURE.2025.107802

Portable test run of ESPResSo on EuroHPC systems via EESSI (opens in new window)

Author(s): 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
Published in: Procedia Computer Science, Issue 255, 2025, ISSN 1877-0509
Publisher: Elsevier BV
DOI: 10.1016/j.procs.2025.02.267

pyMBE: The Python-based molecule builder for ESPResSo (opens in new window)

Author(s): David Beyer; Paola B. Torres; Sebastian P. Pineda; Claudio F. Narambuena; Jean-Noël Grad; Peter Košovan; Pablo M. Blanco
Published in: The Journal of Chemical Physics, Issue Volume 161, Issue 2, 2024, ISSN 1089-7690
Publisher: AIP Publishing
DOI: 10.1063/5.0216389

Portable test run of ESPResSo on EuroHPC systems via EESSI (opens in new window)

Author(s): 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
Published in: Procedia Computer Science, Issue 255, 2025, ISSN 1877-0509
Publisher: 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 (opens in new window)

Author(s): El Hassane Lahrar; Celine Merlet
Published in: Faraday Discussions, 2024, ISSN 1364-5498
Publisher: The Royal Society of Chemistry
DOI: 10.1039/D4FD00082J

Book of Abstracts of the 2023 ESPResSo Summer School (opens in new window)

Author(s): Jean-Nol Grad (editor)
Published in: 2023
Publisher: Zenodo / Institute for Computational Physics, University of Stuttgart
DOI: 10.5281/zenodo.10443264

Book of Abstracts of the 2024 ESPResSo Summer School (opens in new window)

Author(s): Jean-Noël Grad (editor)
Published in: 2024
Publisher: Zenodo / Institute for Computational Physics, University of Stuttgart
DOI: 10.5281/ZENODO.13933146

Preparing to Hit the Ground Running: Adding RISC-V Support to EESSI (opens in new window)

Author(s): Julián Morillo, Caspar Van Leeuwen, Bob Dröge, Kenneth Hoste, Lara Peeters, Thomas Röblitz, Alan O’Cais
Published in: Lecture Notes in Computer Science, High Performance Computing. ISC High Performance 2024 International Workshops, 2024
Publisher: 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 (opens in new window)

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

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