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VECMA SIGNED

Verified Exascale Computing for Multiscale Applications

Total Cost €

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EC-Contrib. €

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Partnership

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Project "VECMA" data sheet

The following table provides information about the project.

Coordinator
UNIVERSITY COLLEGE LONDON 

Organization address
address: GOWER STREET
city: LONDON
postcode: WC1E 6BT
website: n.a.

contact info
title: n.a.
name: n.a.
surname: n.a.
function: n.a.
email: n.a.
telephone: n.a.
fax: n.a.

 Coordinator Country United Kingdom [UK]
 Total cost 3˙999˙477 €
 EC max contribution 3˙999˙477 € (100%)
 Programme 1. H2020-EU.1.2.2. (FET Proactive)
 Code Call H2020-FETHPC-2017
 Funding Scheme RIA
 Starting year 2018
 Duration (year-month-day) from 2018-06-15   to  2021-06-14

 Partnership

Take a look of project's partnership.

# participants  country  role  EC contrib. [€] 
1    UNIVERSITY COLLEGE LONDON UK (LONDON) coordinator 990˙773.00
2    MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV DE (MUENCHEN) participant 541˙947.00
3    UNIVERSITEIT VAN AMSTERDAM NL (AMSTERDAM) participant 456˙372.00
4    BRUNEL UNIVERSITY LONDON UK (UXBRIDGE) participant 429˙081.00
5    STICHTING NEDERLANDSE WETENSCHAPPELIJK ONDERZOEK INSTITUTEN NL (UTRECHT) participant 427˙183.00
6    INSTYTUT CHEMII BIOORGANICZNEJ POLSKIEJ AKADEMII NAUK PL (POZNAN) participant 367˙381.00
7    CBK SCI CON LIMITED UK (London) participant 343˙700.00
8    BULL SAS FR (LES CLAYES SOUS BOIS) participant 228˙418.00
9    BAYERISCHE AKADEMIE DER WISSENSCHAFTEN DE (MUENCHEN) participant 214˙618.00

Map

 Project objective

'The purpose of this proposal is to enable a diverse set of multiscale, multiphysics applications -- from fusion and advanced materials through climate and migration, to drug discovery and the sharp end of clinical decision making in personalised medicine -- to run on current multi-petascale computers and emerging exascale environments with high fidelity such that their output is 'actionable'. That is, the calculations and simulations are certifiable as validated (V), verified (V) and equipped with uncertainty quantification (UQ) by tight error bars such that they may be relied upon for making important decisions in all the domains of concern. The central deliverable will be an open source toolkit for multiscale VVUQ based on generic multiscale VV and UQ primitives, to be released in stages over the lifetime of this project, fully tested and evaluated in emerging exascale environments, actively promoted over the lifetime of this project, and made widely available in European HPC centres.

The project includes a fast track that will ensure applications are able to apply available multiscale VVUQ tools as soon as possible, while guiding the deep track development of new capabilities and their integration into a wider set of production applications by the end of the project. The deep track includes the development of more disruptive and automated algorithms, and their exascale-aware implementation in a more intrusive way with respect to the underlying and pre-existing multiscale modelling and simulation schemes.

The potential impact of these certified multiscale simulations is enormous, and so we aim to promote the VVUQ toolkit across a wide range of scientific and social scientific domains, as well as within computational science more broadly. Scientific excellence and outreach will be overseen by a Scientific Advisory Board, while exploitation, including economic and societal impact, will be assisted by the project’s Innovation Advisory Board.'

 Deliverables

List of deliverables.
Detailed Dissemination Action plan Documents, reports 2020-04-07 18:45:21
Innovation Plan Documents, reports 2020-04-07 18:45:29
Interim Report Innovation Management Activities Documents, reports 2020-04-07 18:45:44
Interim Dissemination Report Documents, reports 2020-04-07 18:45:37
Architecture of the VECMA system Documents, reports 2020-04-07 18:45:03
First Report on VECMA Infrastructure Documents, reports 2020-04-07 18:45:12
Fast-track release of the VECMA toolkit Other 2020-04-07 18:45:52
Report on Application Software Readiness Documents, reports 2020-04-03 15:10:07
Report on the implementation of non-intrusive VVUQ techniques Documents, reports 2020-04-03 15:10:24
Report on the fast-track implementation of the VECMA toolkit Documents, reports 2020-04-03 15:11:31
Project Handbook Documents, reports 2020-04-03 15:10:44
Data Management Plan Open Research Data Pilot 2020-04-03 15:11:15
Quality Assurance Plan Documents, reports 2020-04-03 15:11:02

Take a look to the deliverables list in detail:  detailed list of VECMA deliverables.

 Publications

year authors and title journal last update
List of publications.
2019 Derek Groen, Jaroslaw Knap, Philipp Neumann, Diana Suleimenova, Lourens Veen, Kenneth Leiter
Mastering the scales: a survey on the benefits of multiscale computing software
published pages: 20180147, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0147
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2019 Vytautas Jancauskas, Tomasz Piontek, Piotr Kopta, Bartosz Bosak
Predicting queue wait time probabilities for multi-scale computing
published pages: 20180151, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0151
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2019 A. Nikishova, L. Veen, P. Zun, A. G. Hoekstra
Semi-intrusive multiscale metamodelling uncertainty quantification with application to a model of in-stent restenosis
published pages: 20180154, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0154
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2019 David W. Wright, Fouad Husseini, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney
Application of the ESMACS Binding Free Energy Protocol to a Multi‐Binding Site Lactate Dehydogenase A Ligand Dataset
published pages: 1900194, ISSN: 2513-0390, DOI: 10.1002/adts.201900194
Advanced Theory and Simulations 3/1 2020-02-13
2019 D. Groen, D. Bell, H. Arabnejad, D. Suleimenova, S. E. J. Taylor, and A. Anagnostou
Towards modelling the effect of evolving violence on forced migration
published pages: , ISSN: , DOI:
2020-02-13
2019 Anna Nikishova, Alfons G. Hoekstra
Semi-intrusive uncertainty propagation for multiscale models
published pages: 80-90, ISSN: 1877-7503, DOI: 10.1016/j.jocs.2019.06.007
Journal of Computational Science 35 2020-02-13
2019 Robert C. Sinclair, Peter V. Coveney
Modeling Nanostructure in Graphene Oxide: Inhomogeneity and the Percolation Threshold
published pages: 2741-2745, ISSN: 1549-9596, DOI: 10.1021/acs.jcim.9b00114
Journal of Chemical Information and Modeling 59/6 2020-02-13
2019 Andrew Potterton, Fouad S. Husseini, Michelle W. Y. Southey, Mike J. Bodkin, Alexander Heifetz, Peter V. Coveney, Andrea Townsend-Nicholson
Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A 2A Receptor Binders
published pages: 3316-3330, ISSN: 1549-9618, DOI: 10.1021/acs.jctc.8b01270
Journal of Chemical Theory and Computation 15/5 2020-02-13
2019 Maxime Vassaux, Robert C. Sinclair, Robin A. Richardson, James L. Suter, Peter V. Coveney
Toward High Fidelity Materials Property Prediction from Multiscale Modeling and Simulation
published pages: 1900122, ISSN: 2513-0390, DOI: 10.1002/adts.201900122
Advanced Theory and Simulations 3/1 2020-02-13
2020 Anna Nikishova, Giovanni E. Comi, Alfons G. Hoekstra
Sensitivity analysis based dimension reduction of multiscale models
published pages: 205-220, ISSN: 0378-4754, DOI: 10.1016/j.matcom.2019.10.013
Mathematics and Computers in Simulation 170 2020-02-13
2019 Sauro Succi, Peter V. Coveney
Big data: the end of the scientific method?
published pages: 20180145, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0145
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2019 David W. Wright, Shunzhou Wan, Christophe Meyer, Herman van Vlijmen, Gary Tresadern, Peter V. Coveney
Application of ESMACS binding free energy protocols to diverse datasets: Bromodomain-containing protein 4
published pages: , ISSN: 2045-2322, DOI: 10.1038/s41598-019-41758-1
Scientific Reports 9/1 2020-02-13
2019 M. Vassaux, R. A. Richardson, P. V. Coveney
The heterogeneous multiscale method applied to inelastic polymer mechanics
published pages: 20180150, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0150
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2019 Bruce M. Boghosian, Peter V. Coveney, Hongyan Wang
A New Pathology in the Simulation of Chaotic Dynamical Systems on Digital Computers
published pages: 1900125, ISSN: 2513-0390, DOI: 10.1002/adts.201900125
Advanced Theory and Simulations 2/12 2020-02-13
2019 Maxime Vassaux, Robert C. Sinclair, Robin A. Richardson, James L. Suter, Peter V. Coveney
The Role of Graphene in Enhancing the Material Properties of Thermosetting Polymers
published pages: 1800168, ISSN: 2513-0390, DOI: 10.1002/adts.201800168
Advanced Theory and Simulations 2/5 2020-02-13
2019 W. N. Edeling, D. Crommelin
Reduced model-error source terms for fluid flow”,
published pages: , ISSN: , DOI: 10.13140/rg.2.2.36773.35048
UNCECOMP19 Conference, Preprint (2019) 2020-02-13
2018 Anna Nikishova, Lourens Veen, Pavel Zun, Alfons G. Hoekstra
Uncertainty Quantification of a Multiscale Model for In-Stent Restenosis
published pages: 761-774, ISSN: 1869-408X, DOI: 10.1007/s13239-018-00372-4
Cardiovascular Engineering and Technology 9/4 2020-02-13
2019 Alfons G. Hoekstra, Bastien Chopard, David Coster, Simon Portegies Zwart, Peter V. Coveney
Multiscale computing for science and engineering in the era of exascale performance
published pages: 20180144, ISSN: 1364-503X, DOI: 10.1098/rsta.2018.0144
Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences 377/2142 2020-02-13
2020 W. N. Edeling, D. Crommelin
Reducing data-driven dynamical subgrid scale models by physical constraints
published pages: , ISSN: , DOI: 10.13140/rg.2.2.11045.86245
2020-02-13

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