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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 901 records · Page 50
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Numerical analyses of exponential time-differencing schemes for the solution of atmospheric models

In high-resolution numerical weather prediction models, fast-moving acoustic waves must be treated in a stable manner. Among the implicit–explicit (IMEX) schemes used for the solution of these models, horizontally explicit, vertically implicit (HEVI) methods show good stability and scalability on massively parallel machines. In this work, we present two classes of exponential time-differencing (ETD) methods for atmospheric models that use a HEVI splitting strategy, one being a three-stage method with the addition of artificial diffusion, the second based on a Strang splitting approach. Overall, the stability properties of the methods are analyzed and numerical examples are provided, which compare time-step restrictions and cost-to-accuracy ratios of the new methods with those for existing approaches.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2019

A memory-distributed quasi-Newton solver for nonlinear programming problems with a small number of general constraints

We approach the problem of parallelizing state-of-the-art nonlinear programming optimization algorithms.Specifically, we focus on parallelizing quasi-Newton interior-point methods that use limited-memory secant Hessian approximations. Such interior-point methods are known to have better convergence properties and to be more effective on large-scale problems than gradient-based and derivative-free optimization algorithms. We target nonlinear and potentially nonconvex optimization problems with an arbitrary number of bound constraints and a small number of general equality and inequality constraints on the optimization variables. These problems occur for example in the form of optimal control, optimal design, and inverse problems governed by ordinary or partial differential equations, whenever they are expressed in a “reduced-space” optimization approach. We introduce and analyze the time and space complexity of a decomposition method for solving the quasi-Newton linear systems that leverages the fact that the quasi-Newton Hessian matrix has a small number of dense blocks that border a low-rank update of a diagonal matrix. This enables an efficient parallelization on memory-distributed computers of the iterations of the optimization algorithm, a state-of-the-art filter line-search interior-point algorithm by Wächter et. al. We illustrate the efficiency of the proposed method by solving structural topology optimization problems on up to 4608 cores on a parallel machine.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1974

Analysis of impingement heat transfer for two parallel liquid-metal slot jets

An analytical method is developed for determining heat transfer by impinging liquid-metal slot jets. The method involves mapping the jet flow region, which is bounded by free streamlines, into a potential plane where it becomes a uniform flow in a channel of constant width. The energy equation is transformed into potential plane coordinates and is solved in the channel flow region. Conformal mapping is then used to transform the solution back into the physical plane and obtain the desired heat-transfer characteristics. The analysis given here determines the heat-transfer characteristics for two parallel liquid-metal slot jets impinging normally against a uniformly heated flat plate. The liquid-metal assumptions are made that the jets are inviscid and that molecular conduction is dominating heat diffusion. Wall temperature distributions along the heated plate are obtained as a function of spacing between the jets and the jet Peclet number.

Siegel, R.↗
DOE OSTI2022

Surrogate Hessian accelerated structural optimization for stochastic electronic structure theories

In this work, we present an efficient energy-based method for structural optimization with stochastic electronic structure theories, such as diffusion quantum Monte Carlo (DMC). This method is based on robust line-search energy minimization in reduced parameter space, exploiting approximate but accurate Hessian information from a surrogate theory, such as density functional theory. The surrogate theory is also used to characterize the potential energy surface, allowing for simple but reliable ways to maximize statistical efficiency while retaining controllable accuracy. We demonstrate the method by finding the minimum DMC energy structures of the selected flake-like aromatic molecules, such as benzene, coronene, and ovalene, represented by 2, 6, and 19 structural parameters, respectively. In each case, the energy minimum is found within two parallel line-search iterations. The method is near-optimal for a line-search technique and suitable for a broad range of applications. It is easily generalized to any electronic structure method where forces and stresses are still under active development and implementation, such as diffusion Monte Carlo, auxiliary-field Monte Carlo, and stochastic configuration interaction, as well as deterministic approaches such as the random-phase approximation. Accurate and efficient means of geometry optimization could shed light on a broad class of materials and molecules, showing high sensitivity of induced properties to structural variables.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1996

A Comparison of Lifting-Line and CFD Methods with Flight Test Data from a Research Puma Helicopter

Four lifting-line methods were compared with flight test data from a research Puma helicopter and the accuracy assessed over a wide range of flight speeds. Hybrid Computational Fluid Dynamics (CFD) methods were also examined for two high-speed conditions. A parallel analytical effort was performed with the lifting-line methods to assess the effects of modeling assumptions and this provided insight into the adequacy of these methods for load predictions.

Bousman, William G.↗
DOE OSTI2022

Weighted relaxation for multigrid reduction in time

Current trends in computer architectures now mean that faster computation speed must come primarily from increased concurrency, not faster clock speeds, which are stagnating. Thus, this situation creates bottlenecks for serial algorithms, including the well-known bottleneck for sequential time-integration, where each individual time-value (i.e., time-step) is computed sequentially. One approach to alleviate this and achieve parallelism in time is with multigrid. Here, in this work, we consider multigrid-reduction-in-time (MGRIT), a multilevel method applied to the time dimension that computes multiple time-steps in parallel. Like all multigrid methods, MGRIT relies on the complementary relationship between relaxation on a fine-grid and a correction from the coarse grid to solve the problem. All current MGRIT implementations are based on unweighted-Jacobi relaxation; here we introduce the concept of weighted relaxation to MGRIT. We derive new convergence bounds for weighted relaxation, and use this analysis to guide the selection of relaxation weights. Numerical results then demonstrate that by choosing appropriate non-unitary relaxation weights, one can achieve faster convergence rates and lower iteration counts for MGRIT when compared with unweighted relaxation. In most cases, weighted relaxation yields a 10%–20% saving in iterations, which is significant when using large high-performance computers. For A-stable integration schemes, results also illustrate that under-relaxation can restore convergence in some cases where unweighted relaxation is not convergent.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1988

Using a constraint on the parallel velocity when determining electric fields with EISCAT

A method is proposed to determine the perpendicular components of the ion velocity vector (and hence the perpendicular electric field) from EISCAT tristatic measurements, in which one introduces an additional constraint on the parallel velocity, in order to take account of our knowledge that the parallel velocity of ions is small. This procedure removes some artificial features introduced when the tristatic geometry becomes too unfavorable. It is particularly well suited for the southernmost or northernmost positions of the tristatic measurements performed by meridian scan experiments (CP3 mode).

Caudal, G.↗
NASA NTRS1997

The Merging of Fatigue and Fracture Mechanics Concepts: A Historical Perspective

The seventh Jerry L. Swedlow Memorial Lecture presents a review of some of the technical developments, that have occurred during the past 40 years, which have led to the merger of fatigue and fracture mechanics concepts. This review is made from the viewpoint of 'crack propagation.' As methods to observe the 'fatigue' process have improved, the formation of fatigue micro-cracks have been observed earlier in life and the measured crack sizes have become smaller. These observations suggest that fatigue damage can now be characterized by 'crack size.' In parallel, the crack-growth analysis methods, using stress-intensity factors, have also improved. But the effects of material inhomogeneities, crack-fracture mechanisms, and nonlinear behavior must now be included in these analyses. The discovery of crack-closure mechanisms, such as plasticity, roughness, and oxide/corrosion/fretting product debris, and the use of the effective stress-intensity factor range, has provided an engineering tool to predict small- and large-crack-growth rate behavior under service loading, conditions. These mechanisms have also provided a rationale for developing, new, damage-tolerant materials. This review suggests that small-crack growth behavior should be viewed as typical behavior, whereas large-crack threshold behavior should be viewed as the anomaly. Small-crack theory has unified 'fatigue' and 'fracture mechanics' concepts; and has bridged the cap between safe-life and durability/damage-tolerance design concepts.

Newman, James C., Jr.↗
NASA NTRS1984

Spatial interferometry for white light processing: The coherence interferometer

An optical systems design approach for a parallel optical processor that has an information throughput capacity in excess of one petabit per second is discussed. This system enables predetection processing of white light, passively illuminated scenes. Integrated with a programmable Van der Lugt filter, this system is an effective data compression method. A program to implement this parallel optical processing by interferometry system is discussed.

Breckinridge, J. B.↗
DOE OSTI2017

Determination of battery stability with advanced diagnostics.

Lithium ion batteries for use in battery electric vehicles (BEVs) has seen considerable expansion over the last several years. It is expected that market share and the total number of BEVs will continue to increase over coming years and that there will be changes in the environmental and use conditions for BEV batteries. Specifically aging of the batteries and exposure to an increased number of crash conditions presents a distinct possibility that batteries may be in an unknown state posing danger to the operator, emergency response personnel and other support personnel. The present work expands on earlier efforts to explore the ability to rapidly monitor using impedance spectroscopy techniques and characterize the state of different battery systems during both typical operations and under abusive conditions. The work has found that it is possible to detect key changes in performance for strings of up to four cells in both series and parallel configurations for both typical and abusive response. As a method the sensitivity for detecting change is enhanced for series configurations. For parallel configurations distinct changes are more difficult to ascertain, but under abusive conditions and for key frequencies it is feasible to use current rapid impedance techniques to identify change. The work has also found it feasible to use rapid impedance as an evaluation method for underload conditions, especially for series strings of cells.

25 ENERGY STORAGE↗
NASA NTRS1992

Optical-precision alignment of diffraction grating mold in moire interferometry

A high-precision optical method is presented for aligning diffraction grating molds with the edges of specimens in moire interferometry. The alignment fixture is simple and convenient to operate. The conventional method of grating-mold alignment has a wide band of uncertainty in the range of error which is not compatible with the required precision of high-sensitivity moire interferometry. Following a description of the alignment technique, both the single-edge and parallel-edge guide bar optical alignment methods are introduced and compared.

Joh, D.↗
DOE OSTI2024

Multigrid Reduction in Time for Chaotic and Hyperbolic Problems (Final Report)

The coming massive parallelism of exascale computing presents a pressing challenge for the many DOE simulations of time-dependent partial differential equations (PDEs), which typically use traditional sequential time stepping methods. Since this traditional approach is inherently serial, it presents a sequential bottleneck when moving to exascale computing, because future performance gains will come through greater concurrency, not faster clock speeds. Thus, the goal of this work is to research parallelism in time, i.e., methods that compute multiple time values simultaneously, not sequentially. The focus will be on hyperbolic and chaotic problems of interest to DOE, with the goal of enabling scalable simulations of time-dependent hyperbolic and chaotic problems on future architectures. The chosen methodology for solving these problems parallel-in-time is multigrid, because multigrid (when it works) is a powerful, optimal, and scalable solver for discretized PDEs. Multigrid is already commonly used in many DOE simulations for scalably and optimally solving space-only PDE problems. The areas of hyperbolic and chaotic problems are chosen because of their relevance to problems of programmatic interest to DOE. However, these problems are also well-known to be difficult for parallel-in-time methods, with the most common method, parareal, diverging in many cases. The current state of-the-art for parallel-in-time at LLNL is the multigrid reduction in time (MGRIT) XBraid package, which also struggles for such problems, while still showing some improvement over parareal. In summary, new methods are needed for an efficient parallel-in-time scheme for hyperbolic and chaotic problems, and this work shall research promising new multigrid methods in this area. In particular, this work shall continue researching the directions from the current collaboration with Dr. Falgout, which are laid out in the work Toward Parallel in Time for Chaotic Dynamical Systems and showed the first known results of a parallel-in-time speedup for a chaotic problem. This work outlines two key improvements to XBraid for chaotic problems, the so-called “theta” and “delta-correction” methods. Here, these two improvements will be further researched and improved (including with a new relaxation method inspired by on Least Squares Shadowing (LSS)) and explored for more complicated problems.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Quantum Package 2.0: An Open-Source Determinant-Driven Suite of Programs

Quantum chemistry is a discipline which relies heavily on very expensive numerical computations. The scaling of correlated wave function methods lies, in their standard implementation, between O(N-5) and O(e(N)), where N is proportional to the system size. Therefore, performing accurate calculations on chemically meaningful systems requires (i) approximations that can lower the computational scaling and (ii) efficient implementations that take advantage of modern massively parallel architectures. QUANTUM PACKAGE is an open-source programming environment for quantum chemistry specially designed for wave function methods. Its main goal is the development of determinant-driven selected configuration interaction (sCI) methods and multireference second-order perturbation theory (PT2). The determinant-driven framework allows the programmer to include any arbitrary set of determinants in the reference space, hence providing greater methodological freedom. The sCI method implemented in QUANTUM PACKAGE is based on the CIPSI (Configuration Interaction using a Perturbative Selection made Iteratively) algorithm which complements the variational sCI energy with a PT2 correction. Additional external plugins have been recently added to perform calculations with multireference coupled cluster theory and range-separated density-functional theory. All the programs are developed with the IRPF90 code generator, which simplifies collaborative work and the development of new features. QUANTUM PACKAGE strives to allow easy implementation and experimentation of new methods, while making parallel computation as simple and efficient as possible on modern supercomputer architectures. Currently, the code enables, routinely, to realize runs on roughly 2 000 CPU cores, with tens of millions of determinants in the reference space. Moreover, we have been able to push up to 12 288 cores in order to test its parallel efficiency. In the present manuscript, we also introduce some key new developments: (i) a renormalized second-order perturbative correction for efficient extrapolation to the full CI limit and (ii) a stochastic version of the CIPSI selection performed simultaneously to the PT2 calculation at no extra cost.

Garniron, Yann↗
DOE OSTI2019

Immersed Boundary Method Halo Exchange in a Hemodynamics Application

In recent years, highly parallelized simulations of blood flow resolving individual blood cells have been demonstrated. Simulating such dense suspensions of deformable particles in flow often involves a partitioned fluid-structure interaction (FSI) algorithm, with separate solvers for Eulerian fluid and Lagrangian cell grids, plus a solver - e.g., immersed boundary method - for their interaction. Managing data motion in parallel FSI implementations is increasingly important, particularly for inhomogeneous systems like vascular geometries. In this study, we evaluate the influence of Eulerian and Lagrangian halo exchanges on efficiency and scalability of a partitioned FSI algorithm for blood flow. We describe an MPI+OpenMP implementation of the immersed boundary method coupled with lattice Boltzmann and finite element methods. We consider how communication and recomputation costs influence the optimization of halo exchanges with respect to three factors: immersed boundary interaction distance, cell suspension density, and relative fluid/cell solver costs.

Gounley, John↗
DOE OSTI2021

Planetary normal mode computation: Parallel algorithms, performance and reproducibility

This report is an extension of work entitled “Computing planetary interior normal modes with a highly parallel polynomial filtering eigensolver.” by Shi et al., [1] originally presented at the SC18 conference. A highly parallel polynomial filtered eigensolver was developed and exploited to calculate the planetary normal modes. The proposed method is ideally suited for computing interior eigenpairs for large-scale eigenvalue problems as it greatly enhances memory and computational efficiency. In this article, the second-order finite element method is used to further improve the accuracy as only the first-order finite element method was deployed in the previous work. The parallel algorithm, its parallel performance up to 20k processors, and the great computational accuracy are illustrated. The reproducibility of the previous work was successfully performed on the Student Cluster Competition at the SC19 conference by several participant teams using a completely different Mars-model dataset on different clusters. Both weak and strong scaling performances of the reproducibility by the participant teams were impressive and encouraging. The analysis and reflection of their results are demonstrated and future direction is discussed.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2022

Stochastic evaluation of four-component relativistic second-order many-body perturbation energies: A potentially quadratic-scaling correlation method

A second-order many-body perturbation correction to the relativistic Dirac-Hartree-Fock energy is evaluated stochastically by integrating 13-dimensional products of four-component spinors and Coulomb potentials. The integration in the real space of electron coordinates is carried out by the Monte Carlo (MC) method with the Metropolis sampling, whereas the MC integration in the imaginary-time domain is performed by the inverse-CDF (cumulative distribution function) method. The computational cost to reach a given relative statistical error for spatially compact but heavy molecules is observed to be no worse than cubic and possibly quadratic with the number of electrons or basis functions. This is a vast improvement over the quintic scaling of the conventional, deterministic second-order many-body perturbation method. The algorithm is also easily and efficiently parallelized with demonstrated 92% strong scalability going from 64 to 4096 processors for a fixed job size.

74 ATOMIC AND MOLECULAR PHYSICS↗
DOE OSTI2021

Online data analysis and reduction: An important co-design motif for extreme-scale computers

A growing disparity between supercomputer computation speeds and I/O rates means that it is rapidly becoming infeasible to analyze supercomputer application output only after that output has been written to a file system. Instead, data-generating applications must run concurrently with data reduction and/or analysis operations, with which they exchange information via high-speed methods such as interprocess communications. The resulting parallel computing motif, online data analysis and reduction (ODAR), has important implications for both application and HPC systems design. Here we introduce the ODAR motif and its co-design concerns, describe a co-design process for identifying and addressing those concerns, present tools that assist in the co-design process, and present case studies to illustrate the use of the process and tools in practical settings.

Data Analysis↗
NASA NTRS1992

Analysis of the Mutual Inductance between Two Parallel Plates for the Detection of Surface Flaws

There has recently been much effort behind the development of NDE methods applicable to the detection of surface/subsurface flaws in thin metallic structures with a rapid scan capability. One such method, an electromagnetic technique using a current-sheet parallel to the surface of a specimen in order to induce eddy current flow shows a high potential for satisfying the rapid scan requirement stated above. The technique is based on the detection of flaw-induced magnetic field components normal to the specimen surface by an appropriate detection mechanism positioned above the current-sheet as shown schematically in Fig. 1. As indicated in this figure, the current-sheet separates the source of the normal magnetic field components from the detector in such a way that the electric and magnetic properties of the current-sheet can be a major factor affecting the strength of the detected signals. The purpose of the present study is, therefore, to perform a detailed investigation on the effect of the material properties of the current-sheet on the detected signal strength and to establish a simple theoretical model for the detection mechanism.

Namking, M.↗