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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 523 records · Page 29
All sourcesNASA NTRSDOE OSTI
DOE OSTI2018

Comparative Study of Finite Element Methods Using the Time-Accuracy-Size(TAS) Spectrum Analysis

We present a performance analysis appropriate for comparing algorithms using different numerical discretizations. By taking into account the total time-to-solution, numerical accuracy with respect to an error norm, and the computation rate, a cost-benefit analysis can be performed to determine which algorithm and discretization are particularly suited for an application. This work extends the performance spectrum model in for interpretation of hardware and algorithmic tradeoffs in numerical PDE simulation. As a proof-of-concept, popular finite element software packages are used to illustrate this analysis for Poisson’s equation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Combining Sparse Approximate Factorizations with Mixed-precision Iterative Refinement

The standard LU factorization-based solution process for linear systems can be enhanced in speed or accuracy by employing mixed-precision iterative refinement. Most recent work has focused on dense systems. We investigate the potential of mixed-precision iterative refinement to enhance methods for sparse systems based on approximate sparse factorizations. In doing so, we first develop a new error analysis for LU- and GMRES-based iterative refinement under a general model of LU factorization that accounts for the approximation methods typically used by modern sparse solvers, such as low-rank approximations or relaxed pivoting strategies. We then provide a detailed performance analysis of both the execution time and memory consumption of different algorithms, based on a selected set of iterative refinement variants and approximate sparse factorizations. Our performance study uses the multifrontal solver MUMPS, which can exploit block low-rank factorization and static pivoting. We evaluate the performance of the algorithms on large, sparse problems coming from a variety of real-life and industrial applications showing that mixed-precision iterative refinement combined with approximate sparse factorization can lead to considerable reductions of both the time and memory consumption.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

Exploring model complexity in machine learned potentials for simulated properties

Abstract Machine learning (ML) enables the development of interatomic potentials with the accuracy of first principles methods while retaining the speed and parallel efficiency of empirical potentials. While ML potentials traditionally use atom-centered descriptors as inputs, different models such as linear regression and neural networks map descriptors to atomic energies and forces. This begs the question: what is the improvement in accuracy due to model complexity irrespective of descriptors? We curate three datasets to investigate this question in terms of ab initio energy and force errors: (1) solid and liquid silicon, (2) gallium nitride, and (3) the superionic conductor Li $$_{10}$$ 10 Ge(PS $$_{6}$$ 6 ) $$_{2}$$ 2 (LGPS). We further investigate how these errors affect simulated properties and verify if the improvement in fitting errors corresponds to measurable improvement in property prediction. By assessing different models, we observe correlations between fitting quantity (e.g. atomic force) error and simulated property error with respect to ab initio values. Graphical abstract

Rohskopf, A. (ORCID:0000000227128296)↗
DOE OSTI2021

Summer Internship Project: Set Topology [Slides]

Why a Set Topology? 1. Expand the array of tools given to physicists, educators, and students. 2. Through usages of PIC, MPM, and Monte Carlo. 3. My work at LANL was specified to handle requirements for the usage of MPM with FleCSI. 4. What we want it to do - phase change, simulating plasma, and other Multiphysics applications. 5. In FleCSI we already have mesh structures, we needed a way to represent those particles and certain behavior's of these particles that clients desire.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
DOE OSTI2024

SPARC-X: Quantum simulations at extreme scale - reactive dynamics from first principles

We have developed the massively parallel electronic structure code SPARC-X: a computational framework for performing Kohn-Sham Density Functional Theory (DFT) calculations that can scale linearly with the number of atoms in the system, while being able to leverage petascale and emerging exascale parallel computers to study chemical phenomena at unprecedented length and time scales. SPARC-X exploits a recent breakthrough in electronic structure methodologies: systematically improvable, strictly local, orthonormal, discontinuous real-space bases that efficiently and systematically capture the local chemistry of the system. With further adaptation using new machine-learning techniques and the use of the massively parallel Spectral Quadrature (SQ) electronic structure method, the algorithmic complexity and prefactor associated with DFT calculations involving semilocal as well as hybrid functionals are dramatically reduced. Using petascale computational resources, SPARC-X enables quantum mechanical simulations at length and time scales previously accessible only by empirical approaches, e.g., 1,000,000 atoms for a few picoseconds using semilocal functionals or 1,000 atoms for a few picoseconds using hybrid functionals. Using exascale resources, the sizes and times targeted are two orders of magnitude larger. Such a capability has applications in a wide variety of chemical sciences, including reactive interfaces where large length- and/or long time-scales are needed and traditional force fields fail. This is particularly important in dynamic catalysis, where bond breaking and formation must be understood in detail. We developed, tested, and employed the SPARC-X framework to understand the photocatalytic properties of TiO 2 nanoparticles, revealing finite size effects that cannot be captured with standard model systems or functionals. This integrated development and application strategy ensures that SPARC-X remains a robust, efficient, and scalable software package for quantum simulations on current petascale and emerging exascale computing resources.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

MultiPEM Toolbox: User Manual [Rev. 2]

This document explains use of the Multi-Phenomenology Explosion Monitoring (Multi PEM) Toolbox, a collection of R scripts for estimating the unknown device parameters of a new event with uncertainty quantification. The methodology and application used for illustration in this user manual are fully documented in a Los Alamos National Laboratory technical report hereafter designated “WPA” for reference. Additional details on the application are found in a recent journal article. Two assessment types are available: rapid and complete. Rapid assessments are conducted in two stages, as described in Section 2. In the first stage, calibration data are used to estimate forward and error model parameters (WPA, §5.1) and (if relevant) errors-in-variables yield values for calibration sources (WPA, §3, Equation (3)). In the second stage, new event data are used to estimate the unknown new event device parameters (WPA, §5.2) with uncertainty quantification. Two options for treating the inferred first stage parameters in second stage Bayesian analysis are available: fixing them at their maximum likelihood estimate (default), or multiple imputation. Multiple imputation involves utilizing several posterior samples (imputations) of the first stage parameters as fixed values in the second stage posterior sampling of the new event device parameters. Second stage sampling is conducted across imputations in parallel to improve computational efficiency. This method produces improved uncertainty quantification of the new event device parameters compared with the default treatment of the first stage parameters, at the expense of additional computation. Complete assessments are conducted in a single stage, as described in Section 3. Calibration and (if relevant) new event data are used simultaneously to estimate all forward model, error model, and (if relevant) new event device parameters with uncertainty quantification on the latter. As the name suggests, rapid assessments generally run substantially faster than complete assessments (even with multiple imputation), because the results of first stage analysis can be stored and incorporated into estimating a relatively low-dimensional space of new event device parameters whenever relevant new event data becomes available. On the other hand, complete assessments must be run on the full set of model and device parameters with calibration and new event data every time the latter becomes available.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Wind energy power conversion system reducing gearbox stress and improving power stability

A wind energy power conversion system includes a gearbox, a generator, an AC to DC power converter, a DC link, and a DC to AC power converter, and at least one ultracapacitor module connected in parallel on the DC link. A method of reducing stress on a wind turbine gearbox can be performed by obtaining an unwanted frequency of the wind energy power conversion system gearbox; determining an input torque value on the input shaft of the gearbox as a function of time; determining a frequency of the input torque value; and adjusting a torque on the output shaft of the gearbox based on the unwanted frequency.

Nasiri, Adel↗
DOE OSTI2023

Parallelized domain decomposition for multi-dimensional Lagrangian random walk mass-transfer particle tracking schemes

Lagrangian particle tracking schemes allow a wide range of flow and transport processes to be simulated accurately, but a major challenge is numerically implementing the inter-particle interactions in an efficient manner. This article develops a multi-dimensional, parallelized domain decomposition (DDC) strategy for mass-transfer particle tracking (MTPT) methods in which particles exchange mass dynamically. We show that this can be efficiently parallelized by employing large numbers of CPU cores to accelerate run times. In order to validate the approach and our theoretical predictions we focus our efforts on a well-known benchmark problem with pure diffusion, where analytical solutions in any number of dimensions are well established. In this work, we investigate different procedures for “tiling” the domain in two and three dimensions (2-D and 3-D), as this type of formal DDC construction is currently limited to 1-D. An optimal tiling is prescribed based on physical problem parameters and the number of available CPU cores, as each tiling provides distinct results in both accuracy and run time. We further extend the most efficient technique to 3-D for comparison, leading to an analytical discussion of the effect of dimensionality on strategies for implementing DDC schemes. Increasing computational resources (cores) within the DDC method produces a trade-off between inter-node communication and on-node work. For an optimally subdivided diffusion problem, the 2-D parallelized algorithm achieves nearly perfect linear speedup in comparison with the serial run-up to around 2700 cores, reducing a 5 h simulation to 8 s, while the 3-D algorithm maintains appreciable speedup up to 1700 cores.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Data consistency conditions for truncated fanbeam and parallel projections

Purpose: In image reconstruction from projections, data consistency conditions (DCCs) are mathematical relationships that express the overlap of information between ideal projections. DCCs have been incorporated in image reconstruction procedures for positron emission tomography, single photon emission computed tomography, and x-ray computed tomography (CT). Building on published fanbeam DCCs for nontruncated projections along a line, the authors recently announced new DCCs that can be applied to truncated parallel projections in classical (two-dimensional) image reconstruction. These DCCs take the form of polynomial expressions for a weighted backprojection of the projections. The purpose of this work was to present the new DCCs for truncated parallel projections, to extend these conditions to truncated fanbeam projections on a circular trajectory, to verify the conditions with numerical examples, and to present a model of how DCCs could be applied with a toy problem in patient motion estimation with truncated projections. Methods: A mathematical derivation of the new parallel DCCs was performed by substituting the underlying imaging equation into the mathematical expression for the weighted backprojection and demonstrating the resulting polynomial form. This DCC result was extended to fanbeam projections by a substitution of parallel to fanbeam variables. Ideal fanbeam projections of a simple mathematical phantom were simulated and the DCCs for these projections were evaluated by fitting polynomials to the weighted backprojection. For the motion estimation problem, a parametrized motion was simulated using a dynamic version of the mathematical phantom, and both noiseless and noisy fanbeam projections were simulated for a full circular trajectory. The fanbeam DCCs were applied to extract the motion parameters, which allowed the motion contamination to be removed from the projections. A reconstruction was performed from the corrected projections. Results: The mathematical derivation revealed the anticipated polynomial behavior. The conversion to fanbeam variables led to a straight-forward weighted fanbeam backprojection which yielded the same function and therefore the same polynomial behavior as occurred in the parallel case. Plots of the numerically calculated DCCs showed polynomial behavior visually indistinguishable from the fitted polynomials. For the motion estimation problem, the motion parameters were satisfactorily recovered and ten times more accurately for the noise-free case. The reconstructed images showed that only a faint trace of the motion blur was still visible after correction from the noisy motion-contaminated projections. Conclusions: New DCCs have been established for fanbeam and parallel projections, and these conditions have been validated using numerical experiments with truncated projections. It has been shown how these DCCs could be applied to extract parameters of unwanted physical effects in tomographic imaging, even with truncated projections.

62 RADIOLOGY AND NUCLEAR MEDICINE↗
DOE OSTI2016

Parallel Dynamics Simulation Using a Krylov-Schwarz Linear Solution Scheme

Fast dynamics simulation of large-scale power systems is a computational challenge because of the need to solve a large set of stiff, nonlinear differential-algebraic equations at every time step. The main bottleneck in dynamic simulations is the solution of a linear system during each nonlinear iteration of Newton’s method. In this paper, we present a parallel Krylov- Schwarz linear solution scheme that uses the Krylov subspacebased iterative linear solver GMRES with an overlapping restricted additive Schwarz preconditioner. As a result, performance tests of the proposed Krylov-Schwarz scheme for several large test cases ranging from 2,000 to 20,000 buses, including a real utility network, show good scalability on different computing architectures.

24 POWER TRANSMISSION AND DISTRIBUTION↗
DOE OSTI2017

ParSplice, Version 1

The ParSplice code implements the Parallel Trajectory Splicing algorithm described in [1]. This method is part of the Accelerated Molecular Dynamics family of techniques developed in Los Alamos National Laboratory over the last 16 years. These methods aim at generating high-quality trajectories of ensembles of atoms in materials. ParSplice uses multiple independent replicas of the system in order to parallelize the generation of such trajectories in the time domain, enabling simulations of systems of modest size over very long timescales. ParSplice includes capabilities to store configurations of the system, to generate and distribute tasks across a large number of processors, and to harvest the results of these tasks to generate long trajectories. ParSplice is a management layer that orchestrate large number of calculations, but it does not perform the actual molecular dynamics itself; this is done by external molecular dynamics engines. [1] Danny Perez, Ekin D Cubuk, Amos Waterland, Efthimios Kaxiras, Arthur F Voter, Long-time dynamics through parallel trajectory splicing, Journal of chemical theory and computation 12, 18 (2015)

Perez, Danny↗
DOE OSTI2017

ParSplice, Version 1

The ParSplice code implements the Parallel Trajectory Splicing algorithm described in [1]. This method is part of the Accelerated Molecular Dynamics family of techniques developed in Los Alamos National Laboratory over the last 16 years. These methods aim at generating high-quality trajectories of ensembles of atoms in materials. ParSplice uses multiple independent replicas of the system in order to parallelize the generation of such trajectories in the time domain, enabling simulations of systems of modest size over very long timescales. ParSplice includes capabilities to store configurations of the system, to generate and distribute tasks across a large number of processors, and to harvest the results of these tasks to generate long trajectories. ParSplice is a management layer that orchestrate large number of calculations, but it does not perform the actual molecular dynamics itself; this is done by external molecular dynamics engines. [1] Danny Perez, Ekin D Cubuk, Amos Waterland, Efthimios Kaxiras, Arthur F Voter, Long-time dynamics through parallel trajectory splicing, Journal of chemical theory and computation 12, 18 (2015)

Perez, Danny↗
DOE OSTI2015

Mesh-free data transfer algorithms for partitioned multiphysics problems: Conservation, accuracy, and parallelism

In this study we analyze and extend mesh-free algorithms for three-dimensional data transfer problems in partitioned multiphysics simulations. We first provide a direct comparison between a mesh-based weighted residual method using the common-refinement scheme and two mesh-free algorithms leveraging compactly supported radial basis functions: one using a spline interpolation and one using a moving least square reconstruction. Through the comparison we assess both the conservation and accuracy of the data transfer obtained from each of the methods. We do so for a varying set of geometries with and without curvature and sharp features and for functions with and without smoothness and with varying gradients. Our results show that the mesh-based and mesh-free algorithms are complementary with cases where each was demonstrated to perform better than the other. We then focus on the mesh-free methods by developing a set of algorithms to parallelize them based on sparse linear algebra techniques. This includes a discussion of fast parallel radius searching in point clouds and restructuring the interpolation algorithms to leverage data structures and linear algebra services designed for large distributed computing environments. The scalability of our new algorithms is demonstrated on a leadership class computing facility using a set of basic scaling studies. Finally, these scaling studies show that for problems with reasonable load balance, our new algorithms for both spline interpolation and moving least square reconstruction demonstrate both strong and weak scalability using more than 100,000 MPI processes with billions of degrees of freedom in the data transfer operation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2015

Explicit integration with GPU acceleration for large kinetic networks

We demonstrate the first implementation of recently-developed fast explicit kinetic integration algorithms on modern graphics processing unit (GPU) accelerators. Taking as a generic test case a Type Ia supernova explosion with an extremely stiff thermonuclear network having 150 isotopic species and 1604 reactions coupled to hydrodynamics using operator splitting, we demonstrate the capability to solve of order 100 realistic kinetic networks in parallel in the same time that standard implicit methods can solve a single such network on a CPU. This orders-of-magnitude decrease in computation time for solving systems of realistic kinetic networks implies that important coupled, multiphysics problems in various scientific and technical fields that were intractable, or could be simulated only with highly schematic kinetic networks, are now computationally feasible.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
DOE OSTI2016

Parallel FETI‐DP algorithm for efficient simulation of large‐scale EM problems

Summary An efficient parallelization of the dual‐primal finite‐element tearing and interconnecting (FETI‐DP) algorithm is presented for large‐scale electromagnetic simulations. As a nonoverlapping domain decomposition method, the FETI‐DP algorithm formulates a global interface problem, whose iterative solution is accelerated with a solution of a global corner problem. To achieve a good load balance for parallel computation, the original computational domain is decomposed into subdomains with similar sizes and shapes. The subdomains are then distributed to processors based on their close proximity to minimize inter‐processor communication. The parallel generalized minimal residual method, enhanced with the iterative classical Gram‐Schmidt orthogonalization scheme to reduce global communication, is adopted to solve the global interface problem with a fast convergence rate. The global corner‐related coarse problem is solved iteratively with a parallel communication‐avoiding biconjugate gradient stabilized method to minimize global communication, and its convergence is accelerated by a diagonal preconditioner constructed from the coarse system matrix. To alleviate neighboring communication overhead, the non‐blocking communication approach is employed in both generalized minimal residual and communication‐avoiding biconjugate gradient stabilized iterative solutions. Three numerical examples are presented to demonstrate the accuracy, scalability, and capability of the proposed parallel FETI‐DP algorithm for electromagnetic modeling of general objects and antenna arrays. Copyright © 2016 John Wiley & Sons, Ltd.

Zhang, Kedi↗
DOE OSTI2017

Multilevel acceleration of scattering-source iterations with application to electron transport

Acceleration/preconditioning strategies available in the SCEPTRE radiation transport code are described. A flexible transport synthetic acceleration (TSA) algorithm that uses a low-order discrete-ordinates (S N ) or spherical-harmonics (P N ) solve to accelerate convergence of a high-order S N source-iteration (SI) solve is described. Convergence of the low-order solves can be further accelerated by applying off-the-shelf incomplete-factorization or algebraic-multigrid methods. Also available is an algorithm that uses a generalized minimum residual (GMRES) iterative method rather than SI for convergence, using a parallel sweep-based solver to build up a Krylov subspace. TSA has been applied as a preconditioner to accelerate the convergence of the GMRES iterations. The methods are applied to several problems involving electron transport and problems with artificial cross sections with large scattering ratios. These methods were compared and evaluated by considering material discontinuities and scattering anisotropy. Observed accelerations obtained are highly problem dependent, but speedup factors around 10 have been observed in typical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2022

Dynamic Phasor Modeling of Three Phase Voltage Source Inverters

With the increase in the development and implementation of distributed energy resources, application of parallel connected inverters is increasing and as a result having accurate modeling and simulation tools that can help in the design, analysis and stability assessment of the grid is of great importance. Development of fundamental methods that can achieve accurate, reliable, and computationally efficient results can be very beneficial. Application of Dynamic phasor (DP) modeling method has been limited to study of limited harmonics and small combination of interconnected converters due to the complexity associated with developing models that describe larger systems. In this paper, application of DP modeling method is expanded to model any number of parallel connected three phase voltage source inverter (VSI) with inclusion of a wider harmonic content including fundamental, subharmonics, inter-harmonics, switching frequency and their sidebands. Results achieved from this modeling method is compared with conventional average model as well as detailed switching model and the effect of inclusion of wider harmonic content on accuracy of DP modeling method is demonstrated.

Xue, Yaosuo↗
DOE OSTI2016

Technical Note: Range verification system using edge detection method for a scintillator and a CCD camera system

Purpose: Three-dimensional irradiation with a scanned carbon-ion beam has been performed from 2011 at the authors’ facility. The authors have developed the rotating-gantry equipped with the scanning irradiation system. The number of combinations of beam properties to measure for the commissioning is more than 7200, i.e., 201 energy steps, 3 intensities, and 12 gantry angles. To compress the commissioning time, quick and simple range verification system is required. In this work, the authors develop a quick range verification system using scintillator and charge-coupled device (CCD) camera and estimate the accuracy of the range verification. Methods: A cylindrical plastic scintillator block and a CCD camera were installed on the black box. The optical spatial resolution of the system is 0.2 mm/pixel. The camera control system was connected and communicates with the measurement system that is part of the scanning system. The range was determined by image processing. Reference range for each energy beam was determined by a difference of Gaussian (DOG) method and the 80% of distal dose of the depth-dose distribution that were measured by a large parallel-plate ionization chamber. The authors compared a threshold method and a DOG method. Results: The authors found that the edge detection method (i.e., the DOG method) is best for the range detection. The accuracy of range detection using this system is within 0.2 mm, and the reproducibility of the same energy measurement is within 0.1 mm without setup error. Conclusions: The results of this study demonstrate that the authors’ range check system is capable of quick and easy range verification with sufficient accuracy.

60 APPLIED LIFE SCIENCES↗