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    15+ years of joint parallel application performance analysis/tools training with Scalasca/Score-P and Paraver/Extrae toolsets

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    The diverse landscape of distributed heterogeneous computer systems currently available and being created to address computational challenges with the highest performance requirements presents daunting complexity for application developers. They must effectively decompose and distribute their application functionality and data, efficiently orchestrating the associated communication and synchronisation, on multi/manycore CPU processors with multiple attached acceleration devices structured within compute nodes with interconnection networks of various topologies.Sophisticated compilers, runtime systems and libraries are (loosely) matched with debugging, performance measurement and analysis tools, with proprietary versions by integrators/vendors provided exclusively for their systems complemented by portable (primarily) open-source equivalents developed and supported by the international research community over many years. The Scalasca and Paraver toolsets are two widely employed examples of the latter, installed on personal notebook computers through to the largest leadership HPC systems. Over more than fifteen years their developers have worked closely together in numerous collaborative projects culminating in the creation of a universal parallel performance assessment and optimisation methodology focused on application execution efficiency and scalability, and the associated training and coaching of application developers (often in teams) in its productive use, reviewed in this article with lessons learnt therefrom

    Shaping the energy transition in the residential sector: Regulatory incentives for aligning household and system perspectives

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    The regulatory framework influences households’ decisions in the context of the energy transition, affecting the potential for CO2 emissions savings and the operation of the electrical network infrastructure. In this paper, the profitability and optimal operation of alternative home energy systems (HESs) consisting of photovoltaics (PV), battery energy storage (BES), and either a gas condensing boiler (GB) or an electrical air-to-water heat pump (HP) is investigated for the case of a German single-family house and across alternative regulatory scenarios. Two policy reforms are considered: (i) an alternative design of network tariffs, the objectives of which are the financial sustainability and the efficient operation of the power grid, as well as the cost reflectivity of such charges; and (ii) a CO2-oriented reform of energy taxes and surcharges on retail energy prices. For the latter, the real-time carbon intensity of grid electricity is estimated and priced in dynamic retail electricity rates. After the optimization of the operation of each alternative HES under such alternative sets of price signals, a simulation over a 20-year planning horizon is carried out in order to evaluate each option in terms of profitability, impact on CO2 emissions and grid integration. The findings show how a change of regulatory framework can foster a low-carbon-oriented and grid-friendly adoption and operation of energy technologies. In the case under analysis, a regulatory shift: (i) results in a decrease of up to 17% in the discounted lifetime costs of the HP heating, thereby steering the household’s adoption decision towards a reduction of up to 63% in CO2 emissions; (ii) induces a grid-oriented operation of the HP and the BES, reducing coincident peak demand by up to 62%. The implications of such a regulatory shift are discussed in relation to the effectiveness, cost efficiency and distributional fairness of the energy transition in the residential sector

    Complex interplay between 3d and 4f magnetic systems in multiferroic DyMnO3_3

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    Structural and magnetic properties of single crystals of DyMnO3_3 were investigated by neutron diffraction in order to study the peculiarities of 3d3d-4f4f interactions in this compound. Precise magnetic order and its detailed temperature evolution were determined using single crystal neutron diffraction. Elliptical cycloid on manganese subsystem below TChT_{Ch} = 19 K was confirmed, with temperature decrease the elipticity of the Mn magnetic structure reduces significantly, creating almost circular cycloid. Temperature evolution of the magnetic structure demonstrate specific hysteretic behavior. The results show a complex interplay between transition metal and rare earth magnetic sublattices leading to so-called “Mn- controlled” and “Dy- controlled” magnetic states. The strong and complicate 3d3d-4f4f interaction leads to the unusual very slow magnetic structure relaxation

    All-Atom Biomolecular Simulation in the Exascale Era

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    Solution heat treatment of Ti-Nb alloys using a molten salt shield

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    Ti-Nb alloys have attracted growing attention for biomedical implant application due its low elastic modulus. Nb is a β-stabilizer in Ti alloys and retains its high biocompatibility. Thermal treatment plays a key role for optimization of mechanical properties and microstructure of Ti-Nb alloys. However, high oxygen affinity of Ti alloys requires the use of a protective atmosphere during their processing at high temperatures. In this context, we propose the use of molten salt as novel atmosphere protection during solution heat treatment of Ti-Nb alloys avoiding elaborated encapsulation. For that, Ti-Nb parts were solution treated in molten KCl followed by water quenching. Microstructure and phase transformation were evaluated by SEM, EDS, X-ray Diffraction, Elastic Modulus and Vickers microhardness measurements. No evidence of oxidation of Ti-Nb parts was found, which suggested that molten salt was an effective measure to protect Ti alloys from oxidation. After treatment, a martensitic microstructure was achieved. A martensitic structure enables to decrease elastic modulus to ca. 35 GPa, which can avoid stress shield in the case of bone implant application

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