BEGIN:VCALENDAR VERSION:2.0 PRODID:Linklings LLC BEGIN:VTIMEZONE TZID:Europe/Stockholm X-LIC-LOCATION:Europe/Stockholm BEGIN:DAYLIGHT TZOFFSETFROM:+0100 TZOFFSETTO:+0200 TZNAME:CEST DTSTART:19700308T020000 RRULE:FREQ=YEARLY;BYMONTH=3;BYDAY=-1SU END:DAYLIGHT BEGIN:STANDARD TZOFFSETFROM:+0200 TZOFFSETTO:+0100 TZNAME:CET DTSTART:19701101T020000 RRULE:FREQ=YEARLY;BYMONTH=10;BYDAY=-1SU END:STANDARD END:VTIMEZONE BEGIN:VEVENT DTSTAMP:20220812T074358Z LOCATION:Foyer 2nd Floor DTSTART;TZID=Europe/Stockholm:20220628T090000 DTEND;TZID=Europe/Stockholm:20220628T110000 UID:submissions.pasc-conference.org_PASC22_sess181@linklings.com SUMMARY:Poster Session and Refreshments DESCRIPTION:Poster\n\nOnline exhibition available at https://pasc22.e-even t.ch/\n\nP25 - Utopia: a Hardware Portable Library for Large Scale Simulat ions in Computational Geophysics\n\nZulian, Kopanicakova, Nestola, Ganella ri, Fadel...\n\nWe present Utopia, an open-source C++ library for parallel non-linear multilevel solution strategies. Utopia provides the advantages of high-level programming interfaces while at the same time a framework t o access low-level data structures without breaking code encapsulation. Co mplex numerical proc...\n\n---------------------\nP43 - Developing a Perfo rmance-Portable Finite-Volume Core for Numerical Weather Prediction\n\nKüh nlein, Ehrengruber, González Paredes, Krieger, Papritz...\n\nWe highlight the ongoing development of a performance-portable version of the finite-vo lume dynamical core IFS-FVM for high-resolution global weather prediction at ECMWF and its partners at ETH Zurich and CSCS. Starting from the scienc e expressed in the traditional Fortran programming with hybrid MP...\n\n-- -------------------\nP07 - Welcome to a New World, through Heroic Journeys : Heroine's Learning Journey applied to the Machine Learning, Mathematics and Ethics Course.\n\nCosta, Lima, Santos, Xexéo\n\nIn recent years, organ izations such as UNESCO and the UN have been developing policies in line w ith the Sustainable Development Goals, namely Goal 4 - Quality Education a nd Goal 5 - Gender Equality.

The development process of "Heroin e's Learning Journey" was built to be a motivation frame...\n\n----------- ----------\nP20 - Progress Towards Extending GPU Support in GROMACS with S YCL\n\nAlekseenko\n\nGROMACS is an open-source, widely-used molecular dyna mics package delivering high-performance, scalable biomolecular simulation s on a wide range of hardware and software platforms. GROMACS consists of almost half a million lines of C++ code, and supports different CPU archit ecture, different SIMD in...\n\n---------------------\nP21 - DFTK: A Diffe rentiable Julia Toolkit Enabling Joint Multidisciplinary Research on Effic ient and Error-Controlled Electronic-Structure Simulations\n\nHerbst\n\nHi gh-throughput electronic structure calculations involving millions of syst ematic simulations are an indispensible tool in materials science, physics and chemistry to design and discover novel materials. In this regime the challenges are manyfold, including the selection of a physical model with an...\n\n---------------------\nP16 - HighFive: An Easy-To-Use, Header-Onl y C++ Library for HDF5\n\nDevresse, Awile, Blanco Alonso, Carel, Cornu...\ n\nThe use of portable scientific data formats are vital for managing comp lex workflows, reliable data storage, knowledge transfer, and long-term ma intainability and reproducibility. Hierarchical Data Format (HDF) 5 is con sidered the de-facto industry-standard for this purpose. While the officia l HDF5 ...\n\n---------------------\nP42 - Rapid Update Cycle in DWD's Sea mless INtegrated FOrecastiNg sYstem (SINFONY)\n\nUlbrich, Welzbacher, Hani sch, Potthast, Sinfony\n\nThe SINFONY project at Deutscher Wetterdienst (D WD) aims to produce seamless precipitation and radar reflectivity ensemble forecast products
for a time-range from minutes up to 12 hours. It combines numerical weather predictions (NWP) and nowcasting. Nowcasts are initialized with an update fre...\n\n---------------------\nP09 - Reinvigo rating WRF I/O with ADIOS2 - Enabling High Performance Parallel I/O and In -Situ Analysis for Numerical Weather Prediction\n\nLaufer, Fredj\n\nAs the computing power of large-scale HPC clusters approaches the Exascale, the gap between compute capabilities and storage systems is ever widening. In particular, the ubiquitous High Performance Computing application, the Wea ther Research and Forecasting Model (WRF) is currently being utilized fo.. .\n\n---------------------\nP49 - Hybrid Parallelization for the Fully Spe ctral CFD Framework QuICC\n\nMarti, Castiglioni, Tolmachev, Ganellari, Jac kson\n\nOur CFD framework QuICC, based on a fully spectral method, has bee n successfully used for various dynamo simulations in a spherical geometry . It runs efficiently on a few thousands of cores using a 2D data distribu tion based on a distributed memory paradigm (MPI). The implicit treatment of the Corio...\n\n---------------------\nP15 - Building a Physics-Constra ined, Fast and Stable Machine Learning-Based Radiation Emulator\n\nBertoli , Schemm, Ozdemir, Székely, Perez-Cruz\n\nIn climate models, the transfer of radiation is approximated by parameterizations. The current operational radiative transfer solver in the Icosahedral Nonhydrostatic Weather and C limate Model (ICON) is ecRad. It is an accurate radiation parameterization but remains computationally expensive. Theref...\n\n--------------------- \nP45 - Dynamos in a Rapidly Rotating Full Sphere\n\nLuo, Hardy, Marti, Ja ckson\n\nThe Earth’s magnetic field has existed for 4 Gyr. Before the onse t of crystallisation of the solid inner core, and for possibly 90% of Eart h history, the relevant geometry was that of a full sphere. Numerical stud ies of the geodynamo in a full sphere are thus critical for understanding the pal...\n\n---------------------\nP24 - A FAIR Digital Object-Based Dat a Lake Architecture to Support Various User Groups and Scientific Domains\ n\nNolte, Kasprzak, Kunkel, Wieder\n\nAcross various domains, data lakes a re successfully utilized to centrally store all data of an organization in their raw format. Doing this with overarching governance for all the coll ected data and the developed processes prevents the creation of isolated D ata Silos, which can quickly arise if smal...\n\n---------------------\nP4 7 - Performance Modelling of Generated Stencil Kernels within the HyTeG Fr amework\n\nThönnes\n\nIn this work, we present how code generation techniq ues significantly improve the performance of the computational kernels in the HyTeG framework. This HPC framework combines the performance and memor y advantages of matrix-free multigrid solvers with the flexibility of unst ructured meshes. With the ...\n\n---------------------\nP27 - Docker Conta iner in DWD's Seamless INtegrated FOrecastiNg sYstem (SINFONY)\n\nZacharuk , SINFONY\n\nAt Deutscher Wetterdienst (DWD), the SINFONY project has been set up to develop a seamless ensemble prediction system for convective-sc ale forecasting with forecast ranges of up to 12 hours. It combines Nowcas ting (NWC) techniques with numerical weather prediction (NWP) in a seamles s way. So far NWC...\n\n---------------------\nP01 - Shallow Water Simulat ions on Complex Ocean Domains using Block-Structured Grids\n\nFaghih-Naini \n\nReal-world ocean domains often have complex geometry and topography an d are thus best suited for unstructured-mesh discretizations. However, str uctured grids offer performance advantages on cache-based architectures du e to regular memory accesses. To combine the geometrical flexibility of un structur...\n\n---------------------\nP22 - Surrogate Modeling of Laser-Pl asma-Based Ion Acceleration with Invertible Neural Networks\n\nMiethlinger \n\nThe interaction of overdense and/or near-critical plasmas with ultra-i ntense laser pulses presents a promising approach to enable the developmen t of very compact sources for high-energetic ions. However, current record s for maximum proton energies are still below the required values for many applica...\n\n---------------------\nP41 - Fusion of Massively-Parallel S imulation Frameworks and Code Generation Methodologies for Lattice Boltzma nn and Multigrid Applications\n\nAngersbach\n\nIn various application doma ins, large-scale simulations are required for accurate and meaningful resu lts. For optimal usage of the target system, simulation codes are often ta ilored towards its hardware components. Implementing such specialized code s by hand, however, can be a challenging task. Code...\n\n---------------- -----\nP33 - Topology Aware Collective Communication based on Cyclic Shift and Recursive Exchange\n\nJocksch, Karakasis\n\nThe cyclic shift and recu rsive exchange algorithms for collective communication on parallel compute rs were comprehensively investigated recently [1]. With suitable parameter s of the schemes determined with a benchmark at installation time and a he uristic at runtime implementations with high performa...\n\n-------------- -------\nP03 - Pylspack: Fast Parallel Algorithms, Data Structures and Sof tware for Sparse Matrix Sketching, Column Subset Selection, Regression and Leverage Scores\n\nSobczyk, Gallopoulos\n\nIn recent work, we developed n ovel parallel algorithms and data structures and software implementations for three fundamental operations in Numerical Linear Algebra: (i) matrix s ketching, (ii) computation of the Gram matrix and (iii) computation of the squared row norms of the product of two matrice...\n\n------------------- --\nP48 - ARM-Powered Numerical Weather Prediction: Running the ECMWF Mode l on Fugaku\n\nHatfield, Dueben, Hadade, Nishizawa, Yamaura...\n\nThe curr ent top supercomputer in the world is Fugaku, based at the RIKEN Centre fo r Computational Science (R-CCS) in Japan. Fugaku is notable not only for i ts size, with 160,000 nodes providing a peak performance of almost half an exaFLOPS, but also for having achieved this speed entirely through AR...\ n\n---------------------\nP02 - Robust Decision-Making under Risk and Ambi guity\n\nBlesch, Eisenhauer\n\nEconomists often estimate economic models o n data and use the point estimates as a stand-in for the truth when studyi ng the model’s implications for optimal decision-making. This practice ign ores model ambiguity, exposes the decision problem to misspecification, an d ultimately leads to post-de...\n\n---------------------\nP39 - Challenge s of SINFONY - the Combination of Nowcasting and Numerical Weather Predict ion on the Convective Scale at DWD\n\nBlahak, SINFONY\n\nThere are differe nt "optimal" forecast methods for different lead-times and weather phenome na.
For precipitation and severe convection up to some hours ahead, r adar extrapolation techniques (Nowcasting)
show good skill up to 1-2h ahead, while numerical weather prediction (NWP)
outperf...\n\n------ ---------------\nP18 - Physics-Inspired Representations for Atomistic Mach ine Learning\n\nFraux, Pozdnyakov, Ceriotti\n\nIn the last decade, machine learning (ML) methods have been used to predict properties of molecules a nd materials with great success, reducing the cost of these predictions wh ile keeping the accuracy high. A crucial step in atomistic ML methods is t he mapping of atomic configurations to a set of fea...\n\n---------------- -----\nP34 - Deep Learning-Based Forecast of Space Weather Indices\n\nWill iams, Markidis\n\nSpace weather science is an important emerging field inv estigating events and processes developing in space between the Sun and th e Earth. The development of space weather forecasting capabilities is a cr ucial benefit to design strategies to protect human assets in space and on the Earth; as space w...\n\n---------------------\nP10 - ALPINE: A Set of Portable Plasma Physics Particle-in-Cell Mini-Apps for Exascale\n\nMurali krishnan, Frey, Vinciguerra, Ligotino, Cerfon...\n\nAlpine consists of a s et of mini-apps which provide a test bed for implementing new algorithms a nd/or novel implementations of existing algorithms related to particle-in- cell (PIC) schemes in the context of exascale architectures in a portable way. Alpine is based on IPPL (Independent Parallel Parti...\n\n----------- ----------\nP52 - Semilagrangian Hybrid Kinetic/Driftkinetic Code for the Studying of Fusion Plasmas\n\nMustonen\n\nModeling of the tokamak edge pla sma is one of the most important problems we have to solve to achieve unde rstanding of physics, taking place in the device. A lot of currently exist ing and well known codes used by the community employ gyrokinetic system o f equations. This is a framework to resolve ki...\n\n--------------------- \nP32 - Performance Analysis of Nonlinear Optimization Problems from Radia tion Therapy Treatment Planning on HPC Systems\n\nLiu, Fredriksson, Markid is\n\nNonlinear optimization is widely used in the planning process for mo dern radiation therapy. The goal is to determine control parameters for th e treatment machine in order to conform the dose delivered to the patient to the tumour volume as well as possible. Treatment planning is a time con suming pro...\n\n---------------------\nP11 - Real-Time Large Deformation Simulations using Probabilistic Deep Learning Framework\n\nDeshpande, Leng iewicz, Bordas\n\nSeveral engineering applications rely on the predictive capabilities of computational models. Some of these applications, like bio medical simulations, require computationally efficient or even real-time s olutions. Conventional methods for solving the underlying nonlinear proble ms, such as the Finite...\n\n---------------------\nP04 - Scaling the Plas ma Simulation while Conserving the Mass: A Massively-Parallel Semi-Lagrang ian Solver with the Sparse Grid Combination Technique\n\nPollinger, Korman n, Pflüger\n\nGrid-based direct plasma physics simulations suffer the curs e of dimensionality in compute time and memory complexity, making the simu lation of modern fusion devices extremely expensive and lengthy. Consequen tly, the curse also applies to the Semi-Lagrangian code selalib, which sol ves the 6-dimensio...\n\n---------------------\nP06 - Enabling Ab-Initio M olecular Dynamics at the Exascale with the CP2K Software Package\n\nBussy, Stein, Hutter\n\nRecent efforts have been made to prepare the CP2K softwa re package for exascale computing. Highly accurate electronic structure me thods such as double-hybrid density functional theory (DHDFT) have been im plemented, allowing for the simulation of large and periodic systems. Thes e high-level methods e...\n\n---------------------\nP30 - GT4Py: High Perf ormance Stencil Computations in Weather and Climate Applications using Pyt hon\n\nAfanasyev, Bianco, Ehrengruber, González Paredes, Groner...\n\nAll major weather and climate prediction models in operation today are develop ed in Fortran or C++, intermixing optimization directives for specific har dware architectures with numerical algorithms. The resulting codes tend to be verbose, difficult to extend and maintain, and difficult to port to ne ...\n\n---------------------\nP23 - An Innovative and Automated Vortex Ide ntification Method Based on the Estimation of the Center of Rotation\n\nCa nivete Cuissa, Steiner\n\nAn unambiguous method for the detection of vorti ces in hydrodynamical flows has not been found yet.
We aim at develo ping a robust method for the automated identification of vortices. Local a nd global rotations in the flow should be considered as both are necessary for the detection of coherent...\n\n---------------------\nP08 - Data-Dri ven Analysis of the Elder Problem Using Big Data and Machine Learning\n\nK hotyachuk, Johannsen\n\nIn this work, the d3f software is used for numeric al solving the problems in Computational Fluid Dynamics. We have ported th e d3f software to the Spark cluster. Such a modification allowed implement ing the mass parallel runs of d3f software, efficient post-processing, and further analysis of vast am...\n\n---------------------\nP35 - A Partiall y Meshfree Galerkin Scheme for Representing Highly Anisotropic Fields\n\nM aloney, McMillan\n\nA method for representing highly anisotropic fields is presented, based on a partially meshfree Galerkin formulation. A mapping function is used to provide information about the local direction of the a nisotropy, with one of the global coordinates chosen to parameterize the ‘ parallel’ po...\n\n---------------------\nP17 - DisCosTiC: A DSL-based Par allel Simulation Framework using First-Principles Analytic Performance Mod els\n\nAfzal, Hager, Wellein\n\nDisCosTiC (Distributed Cost in Cluster s) is a lightweight message passing simulation toolkit that simulates large-scale applications by taking the socket-level performance propertie s of the hardware-software interaction into account. It can reproduce and explore the dynamics of parallel pro...\n\n---------------------\nP37 - Pr eparing a High-Order Incompressible Flow Solver for Next Generation Superc omputers\n\nKarp, Jansson, Schlatter, Markidis\n\nGraphics Processing Unit s (GPUs) are commonplace in modern high-performance computing systems. Of particular interest to us, several upcoming supercomputers in Europe will predominantly use AMD GPU to accelerate their computations. One of the app lication domains particularly affected by this shift t...\n\n------------- --------\nP51 - Efficient Discrete Cosine and Polynomial Transforms on GPU s using VkFFT\n\nTolmachev, Jackson, Marti, Castiglioni, Ganellari\n\nThis poster will focus on the latest advancements in the field of fast GPU alg orithms for various types of discrete transforms. We present an extension to VkFFT - GPU Fast Fourier Transform library for Vulkan, CUDA, HIP and Op enCL, that allows calculating Discrete Cosine Transforms of types I-IV. Th ...\n\n---------------------\nP29 - Benchmarking Memory-Bound Computationa l Physics Codes with In-House Developed Cloud-Bursting Solution\n\nLlopis Sanmillan, Álvarez, Józefiak, Miroslaw\n\nAt CERN, the Theoretical Physics department (TH) and the Accelerator Technology Sector (ATS) rely heavily on HPC usage for developing next-generation LHC technology. Due to the var ying computational needs of each department, we observe a bursty compute d emand pattern that depends on our HPC project ...\n\n--------------------- \nP28 - Distributed Training of Deep Neural Networks\n\nKopanicakova, Cruz , Kothari, Krause\n\nDeep networks (DNNs) are nowadays used in a wide rang e of application areas and scientific fields. Since the representation cap acity of DNNs is tightly coupled to their width and depth, networks have g rown considerably over the last year. As this growing trend is expected to continue, the developmen...\n\n---------------------\nP50 - Recent Atlas Library Developments for Earth System Modelling\n\nDeconinck\n\nECMWF has the strategy to run ECMWF's Integrated Forecasting System (IFS) -- or at l east some of its Earth sytem model components -- on non-traditional hardwa re such as GPUs.
In this strategy, the ECMWF Atlas library plays a c entral role to manage data structures, distributed parallelisation, ...\n\ n---------------------\nP40 - Towards a Task Based GPU Enabled Distributed Eigenvalue Solver\n\nInvernizzi, Nikolov, Reverdell, Simberg, Solcà\n\nDe veloping and implementing an efficient GPU enabled eigenvalue solver is a complex operation, which becomes a challenge when a task-based approach is used. A fine balance among the number of tasks and their execution time h as to be found, to maintain enough parallelism and to avoid increasing the s...\n\n---------------------\nP31 - Methodology for Estimating the Effec tive Dissipation Coefficients in Magnetohydrodynamic Simulations of Stella r Plasmas\n\nRiva, Steiner\n\nA crucial step in the post processing of ast rophysical magnetohydrodynamic (MHD) numerical simulations is the accurate determination of the effective viscosity and magnetic diffusivity effecti ng the MHD flow. Once these are known, one can determine the dimensionless numbers that characterise the flo...\n\n---------------------\nP44 - Imag e Deconvolution for Next-Generation Radio Interferometry\n\nBianco\n\nNext -generation radio interferometers such as the Square Kilometre Array (SKA) will produce massive datasets that will need to be processed and analysed with efficient imaging techniques. The thousands of serial cleaning itera tions required by traditional imaging algorithms cannot scale to the requi ...\n\n---------------------\nP46 - Supercritical Thermal Convection in a Sphere\n\nSternberg, Jackson, Marti, Gastiglioni\n\nThermal convection, i. e. fluid flow due to buoyancy forces, sets in when the thermal forcing exc eeds a critical value. As the forcing is increased, more heat is transferr ed by convection and the flow develops small-scale patterns. We present re sults from direct numerical simulations of highly superc...\n\n----------- ----------\nP38 - Designing a Modern 3D FFT Library for HPC with Data-Cent ric Parallel Programming\n\nAndersson, Markidis\n\nFFT is one of the essen tial algorithms in Scientific Computing and many applications, from CFD to MD, rely on fast implementations of it. There are many FFT libraries; one such library is the classic FFTW, which is still considered as the state- of-the-art library. FFTW solves n-dimensional FFTs on m...\n\n------------ ---------\nP05 - A Circular Harmonic Oscillator Basis for Image Compressio n\n\nBaumeister, Bangun, Weber\n\nPolar coordinates are frequently used to transform 2D images appearing in 4D scanning transmission electron micros copy (4D-STEM) as the dominant feature of the ronchigram is a central spot where the undeflected electron beam hits the detector. The information of interest resides in the deviations fr...\n\n---------------------\nP36 - Bayesian Parameter Estimation of Galactic Binaries in LISA Data with Gauss ian Process Regression\n\nStrub, Ferraioli, Stähler, Schmelzbach, Giardini \n\nThe Laser Interferometer Space Antenna (LISA), which is currently unde r construction, aims to measure gravitational waves in the milli-Hertz fre quency band. It is expected that tens of millions of Galactic binaries wil l be the dominant sources of gravitational waves. The Galactic binaries at mHz fre...\n END:VEVENT END:VCALENDAR