Search

Abstract The three-dimensional turbulent flow around a Flettner rotor, i.e. an engine-driven rotating cylinder in an atmospheric boundary layer, is studied via direct numerical simulations (DNS) for three different rotation speeds ( $$\alpha$$ α ). This technology offers a sustainable alternative mainly for marine propulsion, underscoring the critical importance of comprehending the characteristics of such flow. In this study, we evaluate the aerodynamic loads produced by the rotor of height h, with a specific focus on the changes in lift and drag force along the vertical axis of the cylinder. Correspondingly, we observe that vortex shedding is inhibited at the highest $$\alpha$$ α values investigated. However, in the case of intermediate $$\alpha$$ α , vortices continue to be shed in the upper section of the cylinder ( $$y/h>0.3$$ y / h > 0.3 ). As the cylinder begins to rotate, a large-scale motion becomes apparent on the high-pressure side, close to the bottom wall. We offer both a qualitative and quantitative description of this motion, outlining its impact on the wake deflection. This finding is significant as it influences the rotor wake to an extent of approximately one hundred diameters downstream. In practical applications, this phenomenon could influence the performance of subsequent boats and have an impact on the cylinder drag, affecting its fuel consumption. This fundamental study, which investigates a limited yet significant (for DNS) Reynolds number and explores various spinning ratios, provides valuable insights into the complex flow around a Flettner rotor. The simulations were performed using a modern GPU-based spectral element method, leveraging the power of modern supercomputers towards fundamental engineering problems.

Natural disasters and epidemics are unfortunate recurring events that lead to huge societal and economic loss. Recent advances in supercomputing can facilitate simulations of such scenarios in (or even ahead of) real-time, therefore supporting the design of adequate responses by public authorities. By incorporating high-velocity data from sensors and modern high-performance computing systems, ensembles of simulations and advanced analysis enable urgent decision-makers to better monitor the disaster and to employ necessary actions (e.g., to evacuate populated areas) for mitigating these events. Unfortunately, frameworks to support such versatile and complex workflows for urgent decision-making are only rarely available and often lack in functionalities. This paper gives an overview of the VESTEC project and framework, which unifies orchestration, simulation, in-situ data analysis, and visualization of natural disasters that can be driven by external sensor data or interactive intervention by the user. We show how different components interact and work together in VESTEC and describe implementation details. To disseminate our experience three different types of disasters are evaluated: a Wildfire in La Jonquera (Spain), a Mosquito-Borne disease in two regions of Italy, and the magnetic reconnection in the Earth magnetosphere.

Physics-Informed Neural Networks (PINN) emerged as a powerful tool for solving scientific computing problems, ranging from the solution of Partial Differential Equations to data assimilation tasks. One of the advantages of using PINN is to leverage the usage of Machine Learning computational frameworks relying on the combined usage of CPUs and co-processors, such as accelerators, to achieve maximum performance. This work investigates the design, implementation, and performance of PINNs, using the Quantum Processing Unit (QPU) co-processor. We design a simple Quantum PINN to solve the one-dimensional Poisson problem using a Continuous Variable (CV) quantum computing framework. We discuss the impact of different optimizers, PINN residual formulation, and quantum neural network depth on the quantum PINN accuracy. We show that the optimizer exploration of the training landscape in the case of quantum PINN is not as effective as in classical PINN, and basic Stochastic Gradient Descent (SGD) optimizers outperform adaptive and high-order optimizers. Finally, we highlight the difference in methods and algorithms between quantum and classical PINNs and outline future research challenges for quantum PINN development.

Noisy Intermediate-Scale Quantum (NISQ) systems and associated programming interfaces make it possible to explore and investigate the design and development of quantum computing techniques for Machine Learning (ML) applications. Among the most recent quantum ML approaches, Quantum Neural Networks (QNN) emerged as an important tool for data analysis. With the QNN advent, higher-level programming interfaces for QNN have been developed. In this paper, we survey the current state-of-the-art high-level programming approaches for QNN development. We discuss target architectures, critical QNN algorithmic components, such as the hybrid workflow of Quantum Annealers and Parametrized Quantum Circuits, QNN architectures, optimizers, gradient calculations, and applications. Finally, we overview the existing programming QNN frameworks, their software architecture, and associated quantum simulators.

Physics-Informed Neural Networks (PINN) are neural networks encoding the problem governing equations, such as Partial Differential Equations (PDE), as a part of the neural network. PINNs have emerged as a new essential tool to solve various challenging problems, including computing linear systems arising from PDEs, a task for which several traditional methods exist. In this work, we focus first on evaluating the potential of PINNs as linear solvers in the case of the Poisson equation, an omnipresent equation in scientific computing. We characterize PINN linear solvers in terms of accuracy and performance under different network configurations (depth, activation functions, input data set distribution). We highlight the critical role of transfer learning. Our results show that low-frequency components of the solution converge quickly as an effect of the F-principle. In contrast, an accurate solution of the high frequencies requires an exceedingly long time. To address this limitation, we propose integrating PINNs into traditional linear solvers. We show that this integration leads to the development of new solvers whose performance is on par with other high-performance solvers, such as PETSc conjugate gradient linear solvers, in terms of performance and accuracy. Overall, while the accuracy and computational performance are still a limiting factor for the direct use of PINN linear solvers, hybrid strategies combining old traditional linear solver approaches with new emerging deep-learning techniques are among the most promising methods for developing a new class of linear solvers.

Abstract We use the magnetohydrodynamic (MHD) with embedded particle‐in‐cell model (MHD‐EPIC) to study the Geospace Environment Modeling (GEM) dayside kinetic processes challenge event at 01:50–03:00 UT on 18 November 2015, when the magnetosphere was driven by a steady southward interplanetary magnetic field (IMF). In the MHD‐EPIC simulation, the dayside magnetopause is covered by a PIC code so that the dayside reconnection is properly handled. We compare the magnetic fields and the plasma profiles of the magnetopause crossing with the MMS3 spacecraft observations. Most variables match the observations well in the magnetosphere, in the magnetosheath, and also during the current sheet crossing. The MHD‐EPIC simulation produces flux ropes, and we demonstrate that some magnetic field and plasma features observed by the MMS3 spacecraft can be reproduced by a flux rope crossing event. We use an algorithm to automatically identify the reconnection sites from the simulation results. It turns out that there are usually multiple X‐lines at the magnetopause. By tracing the locations of the X‐lines, we find that the typical moving speed of the X‐line endpoints is about 70 km/s, which is higher than but still comparable with the ground‐based observations.

Drug discovery is the most expensive, time-demanding, and challenging project in biopharmaceutical companies which aims at the identification and optimization of lead compounds from large-sized chemical libraries. The lead compounds should have high-affinity binding and specificity for a target associated with a disease, and, in addition, they should have favorable pharmacodynamic and pharmacokinetic properties (grouped as ADMET properties). Overall, drug discovery is a multivariable optimization and can be carried out in supercomputers using a reliable scoring function which is a measure of binding affinity or inhibition potential of the drug-like compound. The major problem is that the number of compounds in the chemical spaces is huge, making the computational drug discovery very demanding. However, it is cheaper and less time-consuming when compared to experimental high-throughput screening. As the problem is to find the most stable (global) minima for numerous protein–ligand complexes (on the order of 106 to 1012), the parallel implementation of in silico virtual screening can be exploited to ensure drug discovery in affordable time. In this review, we discuss such implementations of parallelization algorithms in virtual screening programs. The nature of different scoring functions and search algorithms are discussed, together with a performance analysis of several docking softwares ported on high-performance computing architectures.

Particle-in-Cell (PIC) methods are widely used computational tools for fluid and kinetic plasma modeling. While both the fluid and kinetic PIC approaches have been successfully used to target either kinetic or fluid simulations, little was done to combine fluid and kinetic particles under the same PIC framework. This work addresses this issue by proposing a new PIC method, PolyPIC, that uses polymorphic computational particles. In this numerical scheme, particles can be either kinetic or fluid, and fluid particles can become kinetic when necessary, e.g., particles undergoing a strong acceleration. We design and implement the PolyPIC method, and test it against the Landau damping of Langmuir and ion acoustic waves, two stream instability and sheath formation. We unify the fluid and kinetic PIC methods under one common framework comprising both fluid and kinetic particles, providing a tool for adaptive fluid-kinetic coupling in plasma simulations.