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VECMA SIGNED

Verified Exascale Computing for Multiscale Applications

Total Cost €

EC-Contrib. €

Partnership

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Outcomes and
results

VECMA project word cloud

Explore the words cloud of the VECMA project. It provides you a very rough idea of what is the project "VECMA" about.

error hpc climate run vv broadly guiding medicine discovery materials relied underlying certifiable calculations fast drug tools excellence fidelity innovation economic track source advisory algorithms multiphysics exascale stages tight board outreach disruptive quantification toolkit personalised computers science enormous primitives scientific uq verified equipped vvuq multiscale assisted automated sharp deliverable validated centres tested petascale diverse bars societal central made lifetime soon domains migration promoted simulation decision social environments clinical schemes overseen simulations integration released actionable fusion output respect actively intrusive deep computational purpose decisions certified

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 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.	UK (LONDON)	coordinator	990˙773.00
2	MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV MAX-PLANCK-GESELLSCHAFT ZUR FORDERUNG DER WISSENSCHAFTEN EV Organization address address: HOFGARTENSTRASSE 8 city: MUENCHEN postcode: 80539 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.	DE (MUENCHEN)	participant	541˙947.00
3	UNIVERSITEIT VAN AMSTERDAM UNIVERSITEIT VAN AMSTERDAM Organization address address: SPUI 21 city: AMSTERDAM postcode: 1012WX website: www.uva.nl contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NL (AMSTERDAM)	participant	456˙372.00
4	BRUNEL UNIVERSITY LONDON BRUNEL UNIVERSITY LONDON Organization address address: KINGSTON LANE city: UXBRIDGE postcode: UB8 3PH website: www.brunel.ac.uk contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	UK (UXBRIDGE)	participant	429˙081.00
5	STICHTING NEDERLANDSE WETENSCHAPPELIJK ONDERZOEK INSTITUTEN STICHTING NEDERLANDSE WETENSCHAPPELIJK ONDERZOEK INSTITUTEN Organization address address: WINTHONTLAAN 2 city: UTRECHT postcode: 3526 KV website: www.fom.nl contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	NL (UTRECHT)	participant	427˙183.00
6	INSTYTUT CHEMII BIOORGANICZNEJ POLSKIEJ AKADEMII NAUK INSTYTUT CHEMII BIOORGANICZNEJ POLSKIEJ AKADEMII NAUK Organization address address: NOSKOWSKIEGO 12-14 city: POZNAN postcode: 61 704 website: www.man.poznan.pl contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	PL (POZNAN)	participant	367˙381.00
7	CBK SCI CON LIMITED CBK SCI CON LIMITED Organization address address: 97 Tottenham Court Road, The Network building city: London postcode: W1T 4TP 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.	UK (London)	participant	343˙700.00
8	BULL SAS BULL SAS Organization address address: RUE JEAN JAURES 68 city: LES CLAYES SOUS BOIS postcode: 78340 website: www.bull.com contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	FR (LES CLAYES SOUS BOIS)	participant	228˙418.00
9	BAYERISCHE AKADEMIE DER WISSENSCHAFTEN BAYERISCHE AKADEMIE DER WISSENSCHAFTEN Organization address address: ALFONS-GOPPEL-STRASSE 11 city: MUENCHEN postcode: 80539 website: www.badw.de contact info title: n.a. name: n.a. surname: n.a. function: n.a. email: n.a. telephone: n.a. fax: n.a.	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

List of publications.
year	authors and title	journal	last update
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 Multiâ€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 flowâ€, 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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