Newsletter no. 6 - Contents



  • Final EoCoE-II meeting in Naples (June 20-21, 2022)
  • EERA – EoCoE position paper on HPC for energy
  • EERA “Digitalization for Energy” conference (October 3, 2022)
  • EoCoE SaaS portal up & running
  • New EoCoE brochure

Success stories

  • Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer.
  • Analysis of high streamflow extremes in climate change studies: how do we calibrate hydrological models?
  • An elastic framework for ensemble-based large-scale data assimilation.
  • Effect of doping, photodoping, and bandgap variation on the performance of perovskite solar cells.
  • Evaluation of a lattice Boltzmann-based wind-turbine actuator line model compared to a Navier-Stokes approach.

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Dear EoCoE members and friends,

After almost two years of remote meetings, it was a great pleasure to finally gather in person the EoCoE consortium in Naples. As you will see below, the settings were excellent (thank you Pasqua!), the discussions intense and Italian food stood up to its reputation.

The EoCoE consortium has been promoting and working with HPC to foster the clean energy transition for almost 7 years now. As many of you already know, the proposal for the third phase of the project was not accepted by EuroHPC and we therefore do not have any resources to maintain the consortium. This decision is of course extremely frustrating and hard to understand, but it does not take anything away from the excellent results obtained during these 7 years. I would like to take the opportunity with this newsletter to highlight some of EoCoE’s main achievements.

The idea of the EoCoE consortium was prompted by the conjunction of the energy and exascale transitions, gathering institutions strongly involved in both the energy and the HPC domains, combining world-leading research teams from strategically important low-carbon energy, applied mathematics and HPC. Developing these fruitful and long lasting collaborations between teams that had no contact prior to EoCoE, building a new community around the topic of renewable energy modelling, is probably EoCoE’s greatest achievement. Under the EoCoE impulse a transversal joint program on digitalization for energy was created within EERA. This provides an opportunity to sustain and strengthen this community. The trans-disciplinary approach used in EoCoE will be absolutely essential to meet the exascale challenge and have scientific benefit from the upcoming supercomputers.

The EoCoE consortium has also been very active in training, especially towards young scientists. These new talents and the skills developed will contribute in the future to the development and success of energy modelling.

Last, but not least, EoCoE has been the birthplace of great scientific achievements. There is no space in this newsletter to detail or even mention them. Some of the latest ones are presented in the Success Stories section below and many can be found in previous newsletters or on the EoCoE website. These achievements resulted in many publications, prizes and cutting edge open-source numerical tools that will be used and further developed by a wide community in the future.

During the past seven years, EoCoE has injected strong momentum in the uptake of HPC to foster the clean energy transition. The tools, methodology and collaboration developed during this period form a very strong foothold on which to build.

Finally, I would like to thank warmly and to congratulate all the researchers/engineers/students/managers who have dedicated great energy and skills within EoCoE during these past years.

News: Final EoCoE-II meeting in Naples (June 20-21, 2022)

The final face-to-face EoCoE II meeting was organized on 20-22 June 2022 in the wonderful setting of Naples!!

We were finally able to be together in person to share a final round-up of all the results achieved in the project, start the preparation for the final review, and get engaged in discussions on current and future work activities.

Thanks to our host Pasqua D’AMBRA (IAC-CNR, IT), and to the other members of the Organizing Committee (Edouard AUDIT and Julien THÉLOT, CEA, FR), the meeting was a complete success from the scientific point of view and also an opportunity for friendship and relax in a beautiful environment.

Around 40 colleagues attended the event, that included presentations from all the Workpackages and the Scientific Challenges. Several speakers focused on specific interesting results, and ample time was devoted to the discussion of the forthcoming final review, in order to ensure the project’s best possible closing and final outcome.

For further information on the event visit also https://sites.google.com/view/eocoe2/home

News: EERA – EoCoE position paper

EERA pos paper
Now published the EERA-EoCoE Position Paper. Energy and HPC: a winning partnership!
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.
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.
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.

To read more: https://www.eera-set.eu/component/attachments/?task=download&id=771

Conference: EERA Digitalization for Energy

Next general meeting in Brussels at the EERA headquarter on October the 3rd, 2022.
More information will be published soon:

The transversal Joint Programme (tJP) Digitalisation for Energy (DfE) was formally launched on the 15th of December 2020 and approved by the EERA General Assembly in March 2022 after running as a pilot for a year. It recognizes the critical and transformative role that the digitalization of energy plays in supporting the transition towards climate neutrality by 2050. The transversal Joint Programme Digitalisation for Energy is organized in 2 sub-programmes (SP) and 4 transversal sub-programmes (tSP):
  • SP1: High Performance Computing (HPC)
  • SP2: Data Science & Artificial Intelligence
  • Energy System Integration 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
It is important to highlight that SP1 is closely related to EoCoE activities and most of the activities carried out as part of the subprogramme follows the objectives defined by EoCoE.

EoCoE SaaS portal

The EoCoE SaaS portal is prepared by PSNC as the entry point for validated energy oriented simulation. It showcases simple and clear use cases (with a limited number of parameters) that users can run as example jobs with limited resources. The portal functionality includes:
  • Trial access to high performance computing – Altair supercomputer listed in Top500 list;
  • Demonstration of EoCoE results: Alya, ESIAS-met, ParFlow, amg4psblas, DFTB+;
  • Tool used for dissemination and training activities – successfully used in EoCoE Summer School
  • Examples to show the basic functionality of the hosted software solutions and their usability ;
  • Possibility to define the parameters for custom simulation even if limited to the most important ones ;
  • Registration of users. For security and licensing purposes, all users must be registered and validated ;
  • Submission and monitoring of test jobs ;
  • Transfer of input data and output results.
Do not hesitate to ask access to use for free the EoCoE exascale apps!

At PSNC, the scientific/academic work is co-financed from financial resources for science in the years 2019 - 2022 granted for the realization of the international project co-financed by Polish Ministry of Science and Higher Education.(5057/H2020/19/2020/2)

New digital EoCoE brochure

The best of EoCoE-II at a glance! Download and print from:

Success stories

Enhancing the electronic properties of VLS-grown silicon nanowires by surface charge transfer
Awad Shalabny, Francesco Buonocore, Massimo Celino, Lu Zhang, Kasra Sardashti, Michael Härth, Dirk W.Schubert, Muhammad Y.Bashouti

The need to develop new energy storage technology has led to deeper investigation into materials science to produce highly efficient batteries, primarily the lithium ion battery. The importance of electrodes in such devices has led to the reemergence of silicon nanowires (Si NWs) at the forefront of materials study—in this context, as an energy storage material (as electrodes). Redox potential and work function play the most important roles in charge transfer, the battery charging/discharging process. Thus, the NWs’ interfacial properties become important in achieving higher stability and efficiency. In this work, a deep study was conducted using equilibrium perturbation to change the surface electronic properties of Si NWs, which can be integrated into various technologies, while simultaneously achieving an interesting interface that is chemically passive and cheap to produce. By using an X-ray photoelectron spectroscope, a Kelvin probe, and contact angle measurement, combined with theoretical analysis, a full picture is achieved regarding the Si NWs’ interface, paving the way for this new technique to develop unique interfaces and to achieve a higher energy capacity and a longer lifetime.

Applied Surface Science, Volume 599, 15 October 2022, 153957
DOI: 10.1016/j.apsusc.2022.153957

Analysis of high streamflow extremes in climate change studies: how do we calibrate hydrological models?
Bruno Majone, Diego Avesani, Patrick Zulian, Aldo Fiori, and Alberto Bellin
Climate change impact studies on hydrological extremes often rely on hydrological models with parameters inferred through calibration procedures using observed meteorological data as input forcing. We show that this procedure can lead to a biased evaluation of the probability distribution of high streamflow extremes when climate models are used. As an alternative approach, we introduce a methodology, coined “Hydrological Calibration of eXtremes” (HyCoX), in which the calibration of the hydrological model, as driven by climate model output, is carried out by maximizing the probability that the modeled and observed high streamflow extremes belong to the same statistical population. The application to the Adige River catchment (southeastern Alps, Italy) by means of HYPERstreamHS, a distributed hydrological model, showed that this procedure preserves statistical coherence and produces reliable quantiles of the annual maximum streamflow to be used in assessment studies.

Hydrol. Earth Syst. Sci., 26, 3863–3883, 2022

An elastic framework for ensemble-based large-scale data assimilation

Sebastian Friedemann, Bruno Raffin
Prediction of chaotic systems relies on a floating fusion of sensor data (observations) with a numerical model to decide on a good system trajectory and to compensate non-linear feedback effects. Ensemble-based data assimilation (DA) is a major method for this concern depending on propagating an ensemble of perturbed model realizations. In this paper, we develop an elastic, online, fault-tolerant and modular framework called Melissa-DA for large-scale ensemble-based DA. Melissa-DA allows elastic addition or removal of compute resources for state propagation at runtime. Dynamic load balancing based on list scheduling ensures efficient execution. Online processing of the data produced by ensemble members enables to avoid the I/O bottleneck of file-based approaches. Our implementation embeds the PDAF parallel DA engine, enabling the use of various DA methods. Melissa-DA can support extra ensemble-based DA methods by implementing the transformation of member background states into analysis states. Experiments confirm the excellent scalability of Melissa-DA, propagating 16,384 members for a regional hydrological critical zone assimilation relying on the ParFlow model on a domain with about 4 M grid cells. The same use case was ported to the PDAF state-of-the-art DA framework relying on a MPI approach. A comparison with Melissa-DA at 2500 members on 20,000 cores shows our approach is about 50% faster per assimilation cycle.

The International Journal of High Performance Computing Applications, June 28, 2022

Effect of Doping, Photodoping, and Bandgap Variation on the Performance of Perovskite Solar Cells
Das Basita; Aguilera Irene; Rau Uwe; Kirchartz Thomas
Most traditional semiconductor materials are based on the control of doping densities to create junctions and thereby functional and efficient electronic and optoelectronic devices. The technology development for halide perovskites had initially only rarely made use of the concept of electronic doping of the perovskite layer and instead employed a variety of different contact materials to create functionality. Only recently, intentional or unintentional doping of the perovskite layer is more frequently invoked as an important factor explaining differences in photovoltaic or optoelectronic performance in certain devices. Here, numerical simulations are used to study the influence of doping and photodoping on photoluminescence quantum yield and other device relevant metrics. It is found that doping can improve the photoluminescence quantum yield by making radiative recombination faster. This effect can benefit, or harm, photovoltaic performance given that the improvement of photoluminescence quantum efficiency and open-circuit voltage is accompanied by a reduction of the diffusion length. This reduction will eventually lead to inefficient carrier collection at high doping densities. The photovoltaic performance may improve at an optimum doping density which depends on a range of factors such as the mobilities of the different layers and the ratio of the charge carrier capture cross sections.

Advanced Optical Materials, 2022, 10, 2110947

Evaluation of a lattice Boltzmann-based wind-turbine actuator line model against a Navier-Stokes approach
Schottenhamml Helen; Anciaux-Sedrakian Ani; Blondel Frédéric; Borras-Nadal, Adria; Joulin Pierre-Antoine; Rüde Ulrich
Due to the cost and difficulty to precisely measure aerodynamic quantities in onshore and offshore wind farms, researchers often rely on high-fidelity large eddy simulation, based on Navier-Stokes flow solvers. However, the cost of such simulation is very high and does not allow, in practice, extensive parametric studies for large wind farms. Among others, the lattice Boltzmann method is a good candidate for much faster, ExaScale wind farm flow simulations. The present paper aims to assess the validity of a lattice Boltzmann-based actuator line model and highlights its strengths and potential weaknesses. With this intent, comparisons against a Navier-Stokes approach commonly used in the wind energy community are performed. We assess the potential of the lattice Boltzmann method to reduce the computational cost of such simulations by analyzing the performance of the different solvers and their scalability. The lattice Boltzmann-based waLBerla solver reduces the computational costs significantly compared to SOWFA while maintaining the same accuracy as the Navier-Stokes-based method. Furthermore, we show that a multi-GPU implementation leads to an even more drastic reduction of the computational time, achieving faster-than-real-time simulations. This performance will allow extensive parametric studies over large wind farms in future studies.
Journal of Physics: Conference Series 2265 (2022) 022027


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