Byfl: Hardware-Independent Application Characterization [Slides]
Abstract not provided.
97 MATHEMATICS AND COMPUTING↗
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Evaluation of the discrete vortex wake cross flow model using vector computers. Part 1: Theory and application
The current program had the objective to modify a discrete vortex wake method to efficiently compute the aerodynamic forces and moments on high fineness ratio bodies (f approximately 10.0). The approach is to increase computational efficiency by structuring the program to take advantage of new computer vector software and by developing new algorithms when vector software can not efficiently be used. An efficient program was written and substantial savings achieved. Several test cases were run for fineness ratios up to f = 16.0 and angles of attack up to 50 degrees.
Source record↗
The role and status of Euler solvers in impulsive rotor noise computations
Several recent applications (in the last five years) of Euler solvers in the computation of impulsive noise from rotor blades emphasize their emerging role in complementing other methods and experimental work. In the area of high-speed impulsive noise the use of Euler solvers as research tools has become fairly mature with very favorable comparisons with experimental data, especially in hover. The grid sizes and resulting computational times are reasonable when compared to those required for accurate surface aerodynamics alone. Furthermore, Euler solvers have provided a rich database with the resolution and accuracy needed for input to Kirchhoff and acoustic analogy methods for predicting the far-field noise. On the other hand, the application of Euler solvers to calculate blade-vortex interaction noise is still far from mature. The computational resources required for accurate calculations away from the blade are much larger than for high-speed impulsive noise. Current calculations help improve the basic understanding of the phenomena involved, but to date no comparisons with experiment have been made. Fortunately, the use of coupled Euler solver/Kirchhoff methods seems to offer promise for a robust and efficient technique for predicting both high-speed impulsive noise and blade-vortex interaction noise. Finally, a simple model problem of an isolated vortex interacting with an arbitrarily prescribed pitching airfoil demonstrates the feasibility of using Euler solvers to examine noise reduction techniques. The use of simple aerodynamic quasi-static theory and the computed lift time history as feedback to determine the required pitching motion appears sufficient to significantly dampen the unsteady loading and subsequent acoustics by an order of magnitude within a few blade passages.
Baeder, James D.↗
Center for Extended Magnetohydrodynamic Modeling (CEMM), Final Technical Report for UW-Madison Engineering Physics
The Center for Extended Magnetohydrodynamic Modeling (CEMM) focused on the further development, verification, validation, and application of two scientific computation programs, the NIMROD and M3D-C1 codes, for modeling macroscopic dynamics in magnetized plasma. Both NIMROD and M3D-C1 solve the mathematical equations that model two-fluid 3D magnetohydrodynamic (MHD). They are designed and optimized to be efficient and accurate for toroidal confinement physics calculations. The effort improved the fidelity of the physics models, the realism of the treatment of the surrounding vessel, coils, and other structures, the accuracy and efficiency of the algorithms, and the ability to scale calculations to thousands of processors in order to take advantage of leading-edge computers. The primary application areas of Resonant Magnetic Perturbations (RMP), Edge Harmonic Oscillations (EHO), Edge Localized Modes (ELMs), Disruption Studies, Sawteeth and Stationary States, and Kinetic MHD and Neoclassical Tearing Modes (NTM) are of concern for the international ITER experiment, which is under construction in France. The effort by the UW-Madison Engineering Physics component of CEMM improved the numerical methods in the NIMROD code with respect to modeling MHD interchange and two-fluid effects. It also improved the algorithm for solving large algebraic systems to enhance NIMROD's computational performance when running the code in parallel on increasing numbers of processor cores. The modeling efforts included a study of the nonlinear evolution of ballooning, and the findings were supported by analytical theory and computation. Numerical MHD modeling also examined the influences of two-fluid effects on ELMs and RMPs, where "two-fluid" refers to separation of electron dynamics from ion dynamics. Another related aspect considered the effects of a localized layer of electrical current density near the edge of the plasma confinement region. Two-fluid effects on resonant reconnecting instabilities were verified and applied to computations of sawtooth and drift-tearing dynamics.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Competing Easy-Axis Anisotropies Impacting Magnetic Tunnel Junction-Based Molecular Spintronics Devices (MTJMSDs)
Molecular spintronics devices (MSDs) attempt to harness molecules’ quantum state, size, and configurable attributes for application in computer devices—a quest that began more than 70 years ago. In the vast number of theoretical studies and limited experimental attempts, MSDs have been found to be suitable for application in memory devices and futuristic quantum computers. MSDs have recently also exhibited intriguing spin photovoltaic-like phenomena, signaling their potential application in cost-effective and novel solar cell technologies. The molecular spintronics field’s major challenge is the lack of mass-fabrication methods producing robust magnetic molecule connections with magnetic electrodes of different anisotropies. Another main challenge is the limitations of conventional theoretical methods for understanding experimental results and designing new devices. Magnetic tunnel junction-based molecular spintronics devices (MTJMSDs) are designed by covalently connecting paramagnetic molecules across an insulating tunneling barrier. The insulating tunneling barrier serves as a mechanical spacer between two ferromagnetic (FM) electrodes of tailorable magnetic anisotropies to allow molecules to undergo many intriguing phenomena. Our experimental studies showed that the paramagnetic molecules could produce strong antiferromagnetic coupling between two FM electrodes, leading to a dramatic large-scale impact on the magnetic electrode itself. Recently, we showed that the Monte Carlo Simulation (MCS) was effective in providing plausible insights into the observation of unusual magnetic domains based on the role of single easy-axis magnetic anisotropy. Here, we experimentally show that the response of a paramagnetic molecule is dramatically different when connected to FM electrodes of different easy-axis anisotropies. Motivated by our experimental studies, here, we report on an MCS study investigating the impact of the simultaneous presence of two easy-axis anisotropies on MTJMSD equilibrium properties. In-plane easy-axis anisotropy produced multiple magnetic phases of opposite spins. The multiple magnetic phases vanished at higher thermal energy, but the MTJMSD still maintained a higher magnetic moment because of anisotropy. The out-of-plane easy-axis anisotropy caused a dominant magnetic phase in the FM electrode rather than multiple magnetic phases. The simultaneous application of equal-magnitude in-plane and out-of-plane easy-axis anisotropies on the same electrode negated the anisotropy effect. Our experimental and MCS study provides insights for designing and understanding new spintronics-based devices.
42 ENGINEERING↗
Center for Extended Magnetohydrodynamic Modeling (CEMM, UW-Madison Physics)
The Center for Extended Magnetohydrodynamic Modeling (CEMM) focused on the further development, verification, validation, and application of two scientific computation programs, the NIMROD and M3D-C1 codes, for modeling macroscopic dynamics in magnetized plasma. Both NIMROD and M3D-C1 solve the mathematical equations that model two-fluid 3D magnetohydrodynamic (MHD). They are designed and optimized to be efficient and accurate for toroidal confinement physics calculations. The effort improved the fidelity of the physics models, the realism of the treatment of the surrounding vessel, coils, and other structures, the accuracy and efficiency of the algorithms, and the ability to scale calculations to thousands of processors in order to take advantage of leading-edge computers. The primary application areas of Resonant Magnetic Perturbations (RMP), Edge Harmonic Oscillations (EHO), Edge Localized Modes (ELMs), Disruption Studies, Sawteeth and Stationary States, and Kinetic MHD and Neoclassical Tearing Modes (NTM) are of concern for the international ITER experiment, which is under construction in France. The component of CEMM that is described in this report applied recently developed aspects of NIMROD to sawtooth and EHO dynamics, which occur in tokamak plasma confinement systems. In particular, the effort researched energetic-particle, two-fluid, and plasma-flow effects. The work included an effort to validate energetic-particle modeling using laboratory measurements and previous analysis of giant sawtooth oscillations, where energetic particles temporarily stabilize the system. A side effort that grew out of this work was benchmarking of the slab-geometry ion temperature gradient (ITG) instability computed by NIMROD's two-fluid modeling against analytical results. These fluid-model results were also compared with results from kinetic modeling to help quantify the range of validity for the two-fluid model. The EHO simulations show that sheared plasma flow plays a crucial role in saturating the underlying MHD instability.
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Applications on high performance cluster computers: production of Mars panoramic mosaic images
This paper describes the cluster machines used for a wide variety of applications, and then discusses a image data processing application in more detail.
Mars panoramic images cluster computers↗
Computational Fluid Dynamics-Based Aeroservoelastic Analysis with Hyper-X Applications
A finite element computational fluids dynamics-based aeroservoelastic analysis methodology is presented in this paper, in which both structural and fluids discretization are achieved by the finite element method, and their interaction is modeled by the transpiration boundary condition technique. In the fluids discipline either inviscid or viscous flow may be accounted for, usually employing unstructured grids.Adescription of a novel viscous flow solver employing unstructured grids is given in detail. Provisions are made for digital as well as analog controllers. These new aeroservoelastic analysis techniques are next applied for the solution of a number of example problems including the novel Hyper-X launch vehicle. Experimental and actual flight test data are also compared with analysis results that signify to the efficacy and accuracy of the newly developed solution procedures.
Gupta, K. K.↗
Scaling NWChem with Efficient and Portable Asychronous Communication in MPI RMA
NWChem is one of the most widely used computational chemistry application suites for chemical and biological systems. Despite its vast success, the computational efficiency of NWChem is still low. This is especially true in higher accuracy methods such as the CCSD(T) coupled cluster method, where it currently achieves a mere 50% computational efficiency when run at large scales. In this paper, we demonstrate the most computationally efficient scaling of NWChem CCSD(T) to date, and use it to solve large water clusters. We use our recently proposed process-based asynchronous progress framework for MPI RMA, called Casper, to scale the computation on water clusters at near-100% computational efficiency on up to 12288 cores.
Si, Min↗
Navy Enhanced Sierra Mechanics (NESM): Toolbox for predicting Navy shock and damage
Here, the US Navy is developing a new suite of computational mechanics tools (Navy Enhanced Sierra Mechanics) for the prediction of ship response, damage, and shock environments transmitted to vital systems during threat weapon encounters. NESM includes fully coupled Euler-Lagrange solvers tailored to ship shock/damage predictions. NESM is optimized to support high-performance computing architectures, providing the physics-based ship response/threat weapon damage predictions needed to support the design and assessment of highly survivable ships. NESM is being employed to support current Navy ship design and acquisition programs while being further developed for future Navy fleet needs.
97 MATHEMATICS AND COMPUTING↗
Photon Radiation Scatter from Heterogeneous Shields using Green's Functions
The effect of shielding on ionizing photon radiation can be estimated using radiation transport simulations. This report covers the methodology and implementation of using Green's Functions to pre-compute this effect, which allows the radiation field exiting a variety of shielding configurations to be quickly computed. It also covers a weighting function that makes a relatively small pre-computed library applicable to a large variety of heterogeneous shields. The method enables rapid computation of the intensity versus energy for scattered radiation exiting a variety of shield materials and thicknesses without running a full transport simulation.
61 RADIATION PROTECTION AND DOSIMETRY↗
Profiling and Optimization [Slides]
Intended for Simulating Physics using Efficient and Effective code Development (SPEED) program. This is a LANL internal lecture series for computational science application developers.
97 MATHEMATICS AND COMPUTING↗
Convergence QL: NSF/DOE Quantum Science Summer School: QS3 Final Report
Convergence QL: NSF/DOE Quantum Science Summer School (QS3) was a 2-week summer program held in 2017, 2018, 2019, and 2022. The program was aimed at graduate students and postdoctoral researchers working on a wide range of topics related to quantum science and quantum engineering. Expert leaders in this field served as lectures for the school. The school program included lectures, active learning, project activities, poster presentations, and industry panel discussions. The school covered four topics: Fundamentals and Applications of Quantum Computing (2017), Fundamentals and Applications of Quantum Materials (2018), Fundamentals and Applications of Quantum Devices (2019), and Modern Synthesis of Quantum Materials (2022). In terms of intellectual merit, the school brought together students from different areas of research related to quantum science to educate them on a broad range of related topics, providing a unique crucible for the development of educational content and learning opportunities in a cross-disciplinary fashion in the context of quantum science and quantum engineering. In terms of broader impacts, this may serve to create a workforce which would accelerate research in quantum science, quantum engineering, and the development of new quantum technologies beneficial to society. Additionally, this may add to the training of a cadre of scientists and engineers to serve as future leaders in this research field.
42 ENGINEERING↗
Asynchronous file transfer to IBM PC's
The Asynchronous File Transfer System is used for interactively selecting and tramsmitting text files from the Langley Research Center's Business Data Systems Division (BDSD) host processor to an IBM Personal Computer. The IBM asynchronous communications support package is used for handling the communications on the personal computer. An application program (NATURAL, COBOL, etc.) is used for selecting and formatting the records to be transmitted, and three subroutine modules residing on the BDSD host processor are used for interfacing the application program and the communications software. Each record transmitted to the Personal Computer must be in the standard ASCII format. This record format is directly accessible by BASIC and many of the personal computer software packages provide utility programs for converting them to the format required for the particular package in question.
Hoerger, J.↗
Hypercubes for critical spacecraft command verification
Interplanetary spacecraft are controlled with sets of onboard commands called 'sequences' that control the spacecraft for hours, days, or weeks depending upon the craft and its current activity phase. The sequence-checking problem, with some examples from practical experience, and the technical challenges of implementing sequence checking on a parallel computer are presented. Hypercube applications including computational-physics problems, 'optimistic' and 'conservative' categories are discussed. Finally, future development and prototype ways of balancing the checking network across the hypercube nodes, handling time dependencies among the checks, and minimizing communication are described.
Horvath, Joan C.↗
Data management in engineering
An introduction to computer based data management is presented with an orientation toward the needs of engineering application. The characteristics and structure of data management systems are discussed. A link to familiar engineering applications of computing is established through a discussion of data structure and data access procedures. An example data management system for a hypothetical engineering application is presented.
Browne, J. C.↗
Scalable quantum computational science: A perspective from block-encodings and polynomial transformations
Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.
Bayesian inference↗