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Newsletter no. 5 - Contents
News
- The EoCoE School
- EoCoE – EERA Position paper
- FocusCoE impact brochure
- EoCoE-III submitted
- Second year EERA Joint Programme “Digitalization for Energy”
- EoCoE Linkedin page at the top!
Success stories
- Implicitly Extrapolated Geometric Multigrid on Disk-Like Domains for the Gyrokinetic Poisson Equation from Fusion Plasma Applications
- Next steps in the footprint project: A feasibility study of installing solar panels on Bath Abbey
- Reducing hydrological modelling uncertainty by using MODIS snow cover data and a topography-based distribution function snowmelt model
- Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study
- MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems
- BootCMatchG: An adaptive Algebraic MultiGrid linear solver for GPU
Meet the EoCoE experts
Follow us online
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News: The EoCoE School
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Agnieszka Rausch, Massimo Celino, Pasqua D’Ambra, Alessandro Pecchia, Yen-Sen Lu, Paweł Wolniewicz, Julien Thelot, Edouard Audit, Fabio Durastante, Francesco Buonocore, Salvatore Filippone, Marcin Płóciennik
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EoCoE Summer School has been announced!
It will take place on June 6 - 8 and will be hosted remotely.
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This three-day event includes in-depths training on the flagship EoCoE codes and solvers, which focus on HPC simulations applied to energy domains. These codes and solvers are designed and optimized to run on the latest European pre-exascale machines, and will ultimately be scaled to the upcoming exascale systems.
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The school is aimed at scientists and researchers from academia and industry from across Europe, it will allow participants to test their mastery of these codes on the EoCoE Software as a Service Portal, using the computing resources of the Poznań Supercomputing and Networking Center (PSNC).
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EoCoE team of researchers from several prominent European research centres, will host the training sessions and supervise the work of School participants. This event will focus on material science, weather forecast and climate change plus the software and algorithm expertise.
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A strong participation to the EoCoE School will be rewarded with certification and several awards. To evaluate whom this award will go to, participants are asked to describe their goals regarding the EoCoE codes on registration to the School, and also hosts will assess their participation during the sessions.
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News: EERA – EoCoE position paper
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Now published the EERA-EoCoE Position Paper. Energy and HPC: a winning partnership!
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Given the positive resonance of the EU policy agenda in the energy sector linking the strategy to accelerate decarbonisation with the adoption of digital technologies, the European Energy Research Alliance (EERA) jointly with the Energy oriented Center of Excellence (EoCoE) presented to the European Commission this position paper on Exascale, a great opportunity for Clean Energy Transition in Europe.
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As Europe is working towards a decarbonized energy ecosystem, with a clear vision and goals set by the European Green Deal, EERA and EoCoE have identified a blind spot: energy domain scientists do not take full advantage of the potential that HPC-fueled simulations can offer to their work! This situation is the result of a lack of HPC related expertise available to scientists.
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The position paper aims to trigger suitable coordination actions and funding initiatives from the European Commission and Member States to support the development of tuned data models and simulation codes for energy thematic areas, while making use of the latest technology in High-Performance Computing (HPC) and Data management becoming available at EU level: the Exascale generation. The paper has been reviewed by a scientific committee and explores the role played by digital tools tuned for the energy sector in support of the transition towards climate neutrality.
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News: FocusCoE impact brochure
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We report here the first paragraph of the brochure, if you are interested to read more please follow this link:
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Why do we need High Performance Computing?
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Today, our society is facing massive challenges: climate change and the biodiversity crisis are forcing a switch to a de-carbonised and, more generally, circular and sustainable economy; growing threats to public health due to aging populations, pandemics and pollution; the need to adapt to geopolitical and economic shifts. Solutions have many faces: switching to renewable forms of energy, developing novel materials reducing dependency on scarce resources, understanding and mitigating climate change, fast development of new drugs, personalized medicine, establishing more efficient forms of transport, understanding and anticipating social and economic phenomena – the list could go on and on. At the same time, the European Union (EU) has clearly identified the strategic importance of reducing its dependency on the import of resources (both technological and energy resources) from other parts of the world. Therefore, an important long-term strategy for the European Union is to use its technological potential to gain more independence and create well-being for its citizens through the solution of the key societal challenges.
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The solution of many of the core technical challenges can be facilitated by the use of advanced computing: starting from the small cases that can be run on a notebook or a workstation to extreme-scale computational analysis of the largest (entire climate system) to the tiniest (atomic structure of materials) structures, ranging from technical structures (like buildings, turbines, or airplanes) to geological and earth-scale (volcanoes, climate system) to societal (migration, economics) and biological (virology, biomechanics) systems. This involves many computational techniques, ranging from physics-based simulations to analysis of massive amounts of data, and increasingly a mix of these and other approaches.
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News: EoCoE-III submitted
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EoCoE-III proposal submitted to EuroHPC Call HORIZON-EUROHPC-JU-2021-COE-01-01 — CENTRES OF EXCELLENCE FOR HPC APPLICATIONS.
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Call Expected Outcome: Advancing Lighthouse Exascale Applications, at the frontier of technology and relevant for the communities of HPC users, that enable and promote the use of upcoming exascale and post exascale computing capabilities in collaboration with other High Performance Computer (HPC) stakeholders. The goal is to develop or scale up existing parallel codes towards exascale performance, resulting into tangible benefits mainly for scientific challenges. Proposals for Exascale Lighthouse applications will exploit existing federated resources around Europe, developing available competences, and ensuring multidisciplinary (combining application domain and HPC system, software and algorithm expertise). Examples of Exascale Lighthouse applications include weather forecast and climate change, material science, natural hazards, digital twin of the human body.
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Call Scope: Proposals for Centres of Excellence in Topic HORIZON-JTI-EuroHPC-2021-COE-01-01 must clearly identify the Exascale Lighthouse applications addressed, and must convincingly demonstrate their exascale capabilities and needs. Proposals should also be able to articulate clearly the scientific grand challenge(s) which will be addressed by the applications and why the exascale performance is needed. Targeted applications should be relevant for communities of HPC users as well as for future EuroHPC JU systems to be acquired. Proposals should be inherently committed to co-design activities to ensure that future HPC architectures are well suited for the applications and their users.
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News: EERA Joint Program Digitalization for Energy
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The transversal Joint Programme (tJP) Digitalisation for Energy (DfE) was formally launched on the 15th of December 2020 in EERA. It recognizes the critical and transformative role that the digitalization of energy plays in supporting the transition
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towards climate neutrality by 2050.
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In the context of the Clean Energy Transition, digitalization is identified as one of the technologies and initiatives that will enable such transition. Even more, digitalisation should be perceived as an opportunity and an enabler that will connect energy technologies in a cross-cutting and holistic fashion. Advanced digitalisation can be enhanced by changing the way in which research is being done providing new results, impact, revenue, and value-producing opportunities, a fact that will have a positive impact in EERA’s community practices.
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In order to maximize the impact of digitalisation as a cross-cutting activity within EERA, this new Joint Programme (JP) is conceived as a transversal (tJP) structure, constituting a new concept that could be later addressed by new initiatives, if the opportunity arises. The transversal Joint Programme Digitalitasion for Energy (tJP DfE) aims at defining key priorities for this field that will derive in research activities, as well as act as a contact point with major European initiatives on supercomputing, big data, artificial intelligence, open science, etc. It will also tackle the European Digital Strategy, which is strongly pushing these IT services.
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The tJP DfE has a modular structure, i.e. profiting from ongoing EERA initiatives by keeping and integrating their structure as Subprogrammes (SPs) into the new tJP while also kicking-off specific SPs to the transversal Joint Programme focused on digital activities in a transparent and agnostic way. By doing so, in the future it will be straightforward to integrate new SPs and initiatives coming from either vertical JPs as they evolve in time, or coming from the tJP itself.
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The transversal Joint Programme Digitalisation for Energy has organised its work in 2 sub-programmes (SP) and 4 transversal sub-programmes (tSP):
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- SP1: High Performance Computing (HPC)
- SP2: Data Science & Artificial Intelligence
- ESI tSP: Technology
- AMPEA tSP: Multiscale modelling of materials, processes and devices
- Hydropower tSP: Digitalisation
- Nuclear Material tSP: Physical modelling, materials health monitoring and non-destructive microstructure examination for nuclear materials
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It is important to point out that SP1 is closely related to EoCoE activities and that most of the activities carried out as part of the subprogramme follows the objectives defined by EoCoE.
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Further transversal Sub-Programmes can be added to increase the impact of HPC and Data in energy. If interested, please keep in touch with Rafael Mayo-García (CIEMAT) and Massimo Celino (ENEA).
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News: EoCoE on LinkedIn
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The EoCoE Linkedin page has reached new heights: 630 followers !!
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Success stories
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Implicitly Extrapolated Geometric Multigrid on Disk-Like Domains for the Gyrokinetic Poisson Equation from Fusion Plasma Applications
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Martin J. Kühn, Carola Kruse, Ulrich Rüde
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Journal of Scientific Computing volume 91, Article number: 28 (2022)
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The gyrokinetic Poisson equation arises as a subproblem of Tokamak fusion reactor simulations. It is often posed on disk-like cross sections of the Tokamak that are represented in generalized polar coordinates. On the resulting curvilinear anisotropic meshes, we discretize the differential equation by finite differences or low order finite elements. Using an implicit extrapolation technique similar to multigrid ττ-extrapolation, the approximation order can be increased. This technique can be naturally integrated in a matrix-free geometric multigrid algorithm. Special smoothers are developed to deal with the mesh anisotropy arising from the curvilinear coordinate system and mesh grading.
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Next steps in the footprint project: a feasibility study of installing solar panels on Bath Abbey
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Matthew J. Smiles, Adam M. Law, Adam N. Urwick, Luke Thomas, Lewis A. D. Irvine, Matthew T. Pilot, Alan R. Bowman, Alison B. Walker
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Energy Science and Engineering, Volume10, Issue3, March 2022, Pages 892-902
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Reduction of the carbon footprint of historic buildings is urgent, given their exceptionally large energy demand. In this study, the performance and cost of a roof mounted photovoltaic system has been simulated for Bath Abbey, a grade I listed building, to test the financial viability of installing such a system. The electrical output of the panels was generated by the software package PVsyst with inputs such as the known dimensions of the Abbey, historical weather data, the orientation of the Abbey's roof, module azimuthal and tilt angles and shading by the spire and roof features. An important result is that even though the roof is not shadowed by other buildings, shading causes a 19% loss of peak power. This model was used to determine a recommended configuration comprising 164 solar panels, separated into two subsystems located on two parts of the roof, each with an inverter. Its predicted electrical output, 45 ± 2 MWh generated in the first year of operation, formed the basis of a cost–benefit analysis. This system will become profitable after 13.3 ± 0.6 years and provide a profit of £139,000 ± £12,000 over its 25-year lifetime. Financial stress tests were performed for key assumptions to ensure that this result was true in all likely scenarios. This result shows that it is likely to make financial sense to install a photovoltaic system on a historic grade I listed building.
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Reducing hydrological modelling uncertainty by using MODIS snow cover data and a topography-based distribution function snowmelt model
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Nicola Di Marco, Diego Avesani, Maurizio Righetti, Mattia Zaramella, Bruno Majone, Marco Borga
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Abstract: This work introduces a general multi-objective parameter estimation framework to exploit MODIS-based snow cover maps to reduce predictive streamflow uncertainty in snow-dominated catchments. The well-known GLUE methodology is applied with a multi-objective approach, combining streamflow observations recorded at the outlet section and satellite-derived snow cover maps, aggregated to fractional values of the catchment area. The hydrological model used in this study includes a snowpack routine which exploits a statistical representation of the distribution of clear sky potential solar radiation - a significant advantage when parameter sensitivity and uncertainty estimation procedures are carried out. The study provides an assessment of this approach based on operational quality data from two medium-size mountainous basins (a nested one included in a larger parent basin) located in the eastern Italian Alps. The nested basin is considered as ungauged, thus allowing a spatial assessment of the multi-objective approach. Results show a positive feedback between streamflow and snow cover area likelihoods, highlighted by means of the Pareto plot. Moreover, a better identifiability of the parameters driving snowmelt rate is found and consequently a shrink of the predictive streamflow uncertainty is observed. A containing ratio of 0.54 and a mean sharpness of 0.11 are found at the outlet of the parent basin, while a containing ratio equal to 0.65 and a mean sharpness equal to 0.17 are estimated at the nested basin, used as a validation test. These results confirm the potential of MODIS snow cover maps as additional data to inform hydrological models leading to more reliable and sharper streamflow simulations. This approach might be also appealing when streamflow simulations are required for ungauged basins.
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Tuning the Electronic Properties of Graphane via Hydroxylation: An Ab Initio Study
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Francesco Buonocore, Andrea Capasso, Massimo Celino, Nicola Lisi and Olivia Pulci
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Phys. Chem. C 2021, 125, 16316−16323
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Abstract: The thermodynamic stability of hydroxylated graphane, that is, fully sp3 graphene derivatives coordinated with -H and -OH groups, has been recently demonstrated by ab initio calculations. Within the density functional theory approach, we investigate the electronic property modifications of graphane by progressive hydroxylation, that is, by progressively substituting -H with -OH groups. When 50% of graphane is hydroxylated, the energy bandgap reaches its largest value of 6.68 eV. The electronic affinity of 0.8 eV for graphane can widely change in the 0.28-1.60 eV range depending on the geometric configuration. Hydroxylated graphane has two interfaces with vacuum, hence its electron affinity can be different on each interface with the formation of an intrinsic dipole perpendicular to the monolayer. We envisage the possibility of using hydroxylated graphane allotropes with tunable electronic affinity to serve as interfacial layers in 2D material-based heterojunctions.
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MetalWalls: A classical molecular dynamics software dedicated to the simulation of electrochemical systems
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Abel Marin-Laflèche, Matthieu Haefele, Laura Scalfi, Alessandro Coretti, Thomas Dufils, Guillaume Jeanmairet, Stewart K. Reed, Alessandra Serva, Roxanne Berthin, Camille Bacon, Sara Bonella, Benjamin Rotenberg, Paul A. Madden, and Mathieu Salanne
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Journal of Open Source Software, (2020) 5(53), 2373.
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Abstract: Applied electrochemistry plays a key role in many technologies, such as Li-ion batteries, fuel cells, supercapacitors, solar cells, etc. It is therefore at the core of many research programs all over the world. However, fundamental electrochemical investigations remain scarce. In particular, electrochemistry is among the fields for which the gap between theory and experiment is the largest. From the computational point of view, there is no classical molecular dynamics (MD) software devoted to the simulation of electrochemical systems while other fields such as biochemistry or material science have dedicated tools. MetalWalls, a MD code dedicated to electrochemistry, fills this gap. Its main originality is the inclusion of a series of methods which allow a constant electrical potential to be applied to the electrode materials. It also allows the simulation of bulk liquids or solids using the polarizable ion model and the aspherical ion model. MetalWalls is designed to be used on high-performance computers and it has already been employed in a number of scientific publications. It was for example used to study the charging mechanism of supercapacitors (Merlet et al., 2012), nanoelectrowetting (Choudhuri et al., 2016) and water desalination devices (Simoncelli et al., 2018).
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BootCMatchG: An adaptive Algebraic MultiGrid linear solver for GPUs
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Massimo Bernaschi, Pasqua D’Ambra, Dario Pasquini
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Software Impacts, Volume 6, November 2020, 100041
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Abstract: Sparse solvers are one of the building blocks of any technology for reliable and high-performance scientific and engineering computing. In this paper we present a software package which implements an efficient multigrid sparse solver running on Graphics Processing Units. The package is a branch of a wider initiative of software development for sparse Linear Algebra computations on emergent HPC architectures involving a large research group working in many application projects over the last ten years.
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Meet the EoCoE experts
- Final EoCoE-II Project Meeting in Naples 20-22 June 2022.
- Edouard Audit at “ISC High Performance” Conference in Hamburg on May 29 – June 2, 2002. https://www.isc-hpc.com/
- EoCoE webinar video: Gerard Guillamet "Aeroelastic simulation of a wind turbine blade using Alya HPC" Date: 11/01/2022. The movie is available at https://www.youtube.com/watch?v=24pMKrxbBSY
- Herbert OWEN and Dominik ERNST, “WIND ENERGY SIMULATIONS WITH ALYA TOWARDS EXASCALE”, https://parcfd2022.org
- Herbert Owen. "Workshop on Software Co-Design Actions in European Flagship HPC Codes Alya - computational fluid dynamics on exascale GPU hardware for the wind community”. https://www.isc-hpc.com
- Herbert Owen, Oriol Lehmkuhl, Guillaume Houzeaux, Guillermo Oyarzun, Georg Hager, Gerhard Wellein and Dominik Ernst. “Alya towards Exascale: efficient finite element assembly on GPUs for LES”, https://www.eccomas2022.org/frontal/default.asp
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Follow us online
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