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    All-Atom Biomolecular Simulation in the Exascale Era

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    Astrophysics & JUPITER: first European Exascale Supercomputer

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    JSC/FZJ is the hosting site of the upcoming first European Exascale Supercomputer, JUPITER. I will present this next generation European compute facilities to the Virgo community. The hardware configuration of JUPITER, highlighting the technological trends, will be shown and pathways from the European level for how to apply for compute time on JUPITER as well as on current JSC production systems will be detailed. A brief highlight of the JSC infrastructure: support, mentoring, tooling incl. astrophysics community specific support will be given. I will showcase a recent analysis tool in development at JSC mapping 'the same' individual galaxies across cosmological simulations with identical ICs for the whole galaxy population, and show first analysis comparing the galaxy populations from the TNG100/-Dark simulations on a galaxy-by-galaxy basis

    Bosonic Quantum Error Correction with Neutral Atoms in Optical Dipole Traps

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    Bosonic quantum error correction codes encode logical qubits in the Hilbert space of one or multiple harmonic oscillators. A prominent class of bosonic codes are Gottesman-Kitaev-Preskill (GKP) codes of which implementations have been demonstrated with trapped ions and microwave cavities. In this work, we investigate theoretically the preparation and error correction of a GKP qubit in a vibrational mode of a neutral atom stored in an optical dipole trap. This platform has recently shown remarkable progress in simultaneously controlling the motional and electronic degrees of freedom of trapped atoms. The protocols we develop make use of motional states and, additionally, internal electronic states of the trapped atom to serve as an ancilla qubit. We compare optical tweezer arrays and optical lattices and find that the latter provide more flexible control over the confinement in the out-of-plane direction, which can be utilized to optimize the conditions for the implementation of GKP codes. Concretely, the different frequency scales that the harmonic oscillators in the axial and radial lattice directions exhibit and a small oscillator anharmonicity prove to be beneficial for robust encodings of GKP states. Finally, we underpin the experimental feasibility of the proposed protocols by numerically simulating the preparation of GKP qubits in optical lattices with realistic parameters

    The Barocaloric Effect in Spin Crossover Compounds

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    Further development of a Lamb-shift polarimeter

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    The Lamb-shift polarimeter (LSP) is a useful detection apparatus to verify nuclear spin polarizationfor atoms, molecules and ions consisting of hydrogen and/or its isotopes. Its functionality relieson the creation of metastable hydrogen atoms via a charge exchange reaction that preserves thenuclear polarization in a strong magnetic field. The nuclear polarization is then determinedby analyzing the relative occupation numbers between different metastable hyperfine states withdifferent nuclear spin projection . This makes the LSP a very rapid and cost efficient detectionmethod for beams with a beam energy in the keV range as no pre-acceleration is needed. In thepast it was shown that many of the above mentioned candidates like +^+, +^+, etc. could bemeasured with success, and in this work an additional ion, i.e. ^− , adds up to the list. Furthermore,the measurements of polarized ^− ions have been performed for pulsed beams as it was in usefor long times at the cooler synchrotron COSY in Jülich. In the second part, a theoretical outlookfor possible adaptations to the spin filter is given, which is an important component of the LSP.This paves the way to realize experiments investigating the bound beta decay or parity violation inmetastable hydrogen atoms. In addition, a short outlook for possible applications of 3^3 beamsis given

    The PLATO mission

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    PLATO (PLAnetary Transits and Oscillations of stars) is ESA's M3 mission designed to detect and characterise extrasolar planets and perform asteroseismic monitoring of a large number of stars. PLATO will detect small planets (down to < 2 R_Earth) around bright stars (< 11 mag), including terrestrial planets in the habitable zone of solar-like stars. With the complement of radial velocity observations from the ground, planets will be characterised for their radius, mass, and age with high accuracy (5%, 10%, 10% for an Earth-Sun combination respectively). PLATO will provide us with a large-scale catalogue of well-characterised small planets up to intermediate orbital periods, relevant for a meaningful comparison to planet formation theories and to better understand planet evolution. It will make possible comparative exoplanetology to place our Solar System planets in a broader context. In parallel, PLATO will study (host) stars using asteroseismology, allowing us to determine the stellar properties with high accuracy, substantially enhancing our knowledge of stellar structure and evolution. The payload instrument consists of 26 cameras with 12 cm aperture each. For at least four years, the mission will perform high-precision photometric measurements. Here we review the science objectives, present PLATO's target samples and fields, provide an overview of expected core science performance as well as a description of the instrument and the mission profile towards the end of the serial production of the flight cameras. PLATO is scheduled for a launch date end 2026. This overview therefore provides a summary of the mission to the community in preparation of the upcoming operational phases

    Score-P: Scalable performance measurement infrastructure for parallel codes (v9.0)

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    The instrumentation and measurement framework Score-P, together with analysis tools build on top of its output formats, provides insight into massively parallel HPC applications, their communication, synchronization, I/O, and scaling behavior to pinpoint performance bottlenecks and their causes. Score-P is a highly scalable and easy-to-use tool suite for profiling (summarizing program execution) and event tracing (capturing events in chronological order) of HPC applications. The scorep instrumentation command adds instrumentation hooks into a user's application by either prepending or replacing the compile and link commands. C, C++, Fortran, and Python codes as well as contemporary HPC programming models (MPI, threading, GPUs, I/O) are supported. When running an instrumented application, measurement event data is provided by the instrumentation hooks to the measurement core. There, the events are augmented with high-accuracy timestamps and potentially hardware counters (a plugin-API allows querying additional metric sources). The augmented events are then passed to one or both of the built-in event consumers, profiling and tracing (a plugin-API allows creation of additional event consumers) which finally provide output in the formats CUBE4 and OTF2, respectively. These open and backwards-compatible output formats can be consumed by established analysis tools, e.g., like CubeGUI, the performance report explorer for Scalasca and Score-P, a generic tool for displaying a multidimensional performance space, Extra-P, an automatic performance-modelling tool that supports the user in the identification of scalability bugs, TAU's ParaProf, a portable, scalable performance analysis tool, and PerfExplorer, a framework for parallel performance data mining and knowledge discovery, Scalasca Trace Tools, a collection of trace-based performance analysis tools that have been specifically designed for use on large-scale systems featuring hundreds of thousands of CPU cores, automatically identifying potential communication and synchronization bottlenecks and offering guidance in exploring their causes, and Vampir, a trace-based framework that enables users to quickly display and analyze arbitrary program behavior. Score-P is available under the 3-clause BSD Open Source license. Version 9.0 is the feature release following the 8.4 bugfix release. For features/changes/improvements introduced in the latest version, please see the Changelog file

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