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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 127 records · Page 7

MAPPRAISER: A massively parallel map-making framework for multi-kilo pixel CMB experiments

Forthcoming cosmic microwave background (CMB) polarized anisotropy experiments have the potential to revolutionize our understanding of the Universe and fundamental physics. The sought-after, tale-telling signatures will be however distributed over voluminous data sets which these experiments will collect. These data sets will need to be efficiently processed and unwanted contributions due to astrophysical, environmental, and instrumental effects characterized and efficiently mitigated in order to uncover the signatures. This poses a significant challenge to data analysis methods, techniques, and software tools which will not only have to be able to cope with huge volumes of data but to do so with unprecedented precision driven by the demanding science goals posed for the new experiments. A keystone of efficient CMB data analysis is solvers of very large linear systems of equations. Such systems appear in very diverse contexts throughout CMB data analysis pipelines, however they typically display similar algebraic structures and can therefore be solved using similar numerical techniques. Linear systems arising in the so-called map-making problem are one of the most prominent and common ones. In this work we present a massively parallel, flexible and extensible framework, comprised of a numerical library, MIDAPACK, and a high level code, MAPPRAISER, which provide tools for solving efficiently such systems. Here, the framework implements iterative solvers based on conjugate gradient techniques: enlarged and preconditioned using different preconditioners. We demonstrate the framework on simulated examples reflecting basic characteristics of the forthcoming data sets issued by ground-based and satellite-borne instruments, executing it on as many as 16,384 compute cores. The software is developed as an open source project freely available to the community at: https://github.com/B3Dcmb/midapack.

79 ASTRONOMY AND ASTROPHYSICS↗

Implicit filtered P{sub N} for high-energy density thermal radiation transport using discontinuous Galerkin finite elements

In this work, we provide a fully-implicit implementation of the time-dependent, filtered spherical harmonics (FP{sub N}) equations for non-linear, thermal radiative transfer. We investigate local filtering strategies and analyze the effect of the filter on the conditioning of the system, showing in particular that the filter improves the convergence properties of the iterative solver. We also investigate numerically the rigorous error estimates derived in the linear setting, to determine whether they hold also for the non-linear case. Finally, we simulate a standard test problem on an unstructured mesh and make comparisons with implicit Monte Carlo (IMC) calculations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

On performance of Krylov smoothing for fully-coupled AMG preconditioners for VMS resistive MHD

Here, this study explores the performance and scaling of a GMRES Krylov method employed as a smoother for an algebraic multigrid (AMG) preconditioned Newton- Krylov solution approach applied to a fully-implicit variational multiscale (VMS) nite element (FE) resistive magnetohydrodynamics (MHD) formulation. In this context a Newton iteration is used for the nonlinear system and a Krylov (GMRES) method is employed for the linear subsystems. The efficiency of this approach is critically dependent on the scalability and performance of the AMG preconditioner for the linear solutions and the performance of the smoothers play a critical role. Krylov smoothers are considered in an attempt to reduce the time and memory requirements of existing robust smoothers based on additive Schwarz domain decomposition (DD) with incomplete LU factorization solves on each subdomain. Three time dependent resistive MHD test cases are considered to evaluate the method. The results demonstrate that the GMRES smoother can be faster due to a decrease in the preconditioner setup time and a reduction in outer GMRESR solver iterations, and requires less memory (typically 35% less memory for global GMRES smoother) than the DD ILU smoother.

97 MATHEMATICS AND COMPUTING↗

Hybrid Finite Element--Spectral Method for the Fractional Laplacian: Approximation Theory and Efficient Solver

Here, a numerical scheme is presented for approximating fractional order Poisson problems in two and three dimensions. The scheme is based on reformulating the original problem posed over $\Omega$ on the extruded domain $\mathcal{C}=\Omega\times[0,\infty)$ following. The resulting degenerate elliptic integer order PDE is then approximated using a hybrid FEM-spectral scheme. Finite elements are used in the direction parallel to the problem domain $\Omega$, and an appropriate spectral method is used in the extruded direction. The spectral part of the scheme requires that we approximate the true eigenvalues of the integer order Laplacian over $\Omega$. We derive an a priori error estimate which takes account of the error arising from using an approximation in place of the true eigenvalues. We further present a strategy for choosing approximations of the eigenvalues based on Weyl's law and finite element discretizations of the eigenvalue problem. The system of linear algebraic equations arising from the hybrid FEM-spectral scheme is decomposed into blocks which can be solved effectively using standard iterative solvers such as multigrid and conjugate gradient. Numerical examples in two and three dimensions suggest that the approach is quasi-optimal in terms of complexity.

97 MATHEMATICS AND COMPUTING↗

A Fast Solver for Implicit Integration of the Vlasov--Poisson System in the Eulerian Framework

In this paper, we present a domain decomposition algorithm to accelerate the solution of Eulerian-type discretizations of the linear, steady-state Vlasov equation. The steady-state solver then forms a key component in the implementation of fully implicit or nearly fully implicit temporal integrators for the nonlinear Vlasov--Poisson system. The solver relies on a particular decomposition of phase space that enables the use of sweeping techniques commonly used in radiation transport applications. The original linear system for the phase space unknowns is then replaced by a smaller linear system involving only unknowns on the boundary between subdomains, which can then be solved efficiently with Krylov methods such as GMRES. Steady-state solves are combined to form an implicit Runge--Kutta time integrator, and the Vlasov equation is coupled self-consistently to the Poisson equation via a linearized procedure or a nonlinear fixed-point method for the electric field. Finally, numerical results for standard test problems demonstrate the efficiency of the domain decomposition approach when compared to the direct application of an iterative solver to the original linear system.

97 MATHEMATICS AND COMPUTING↗

Efficient Scalable Parallel Higher Order Direct MoM-SIE Method With Hierarchically Semiseparable Structures for 3-D Scattering

A novel fast scalable parallel algorithm is proposed for the solution of large 3-D scattering problems based on: 1) the double (geometrical and current-approximation) higher order (DHO) method of moments (MoM) in the surface integral equation (SIE) formulation and 2) a direct solver for dense linear systems utilizing hierarchically semiseparable (HSS) structures. Namely, an HSS matrix representation is used for compression, factorization, and solution of the system matrix. In addition, a rank-revealing QR decomposition for memory compression is used, with a stopping criterion in terms of the relative rank tolerance value. One method for geometrical preprocessing of the scatterers based on the cobblestone distance sorting technique is employed in order to enhance the HSS algorithm accuracy and parallelization. Numerical examples show how the accuracy of the DHO HSS-MoM-SIE method is easily controllable by using the relative tolerance for the matrix compression. Furthermore, the examples demonstrate low memory consumption, as well as much faster simulation time, when compared to the direct LU decomposition. The method enables dramatically faster monostatic scattering computations than iterative solvers and reduced number of unknowns when compared to low-order discretizations. Finally, great scalability of the algorithm is demonstrated on more than one thousand processes.

97 MATHEMATICS AND COMPUTING↗

Overcoming element quality dependence of finite elements with adaptive extended stencil FEM (AES‐FEM)

Summary The finite element methods (FEMs) are important techniques in engineering for solving partial differential equations, but they depend heavily on element shape quality for stability and good performance. In this paper, we introduce the Adaptive Extended Stencil Finite Element Method (AES‐FEM) as a means for overcoming this dependence on element shape quality. Our method replaces the traditional basis functions with a set of generalized Lagrange polynomial basis functions , which we construct using local weighted least‐squares approximations. The method preserves the theoretical framework of FEM and allows imposing essential boundary conditions and integrating the stiffness matrix in the same way as the classical FEM. In addition, AES‐FEM can use higher‐degree polynomial basis functions than the classical FEM, while virtually preserving the sparsity pattern of the stiffness matrix. We describe the formulation and implementation of AES‐FEM and analyze its consistency and stability. We present numerical experiments in both 2D and 3D for the Poisson equation and a time‐independent convection–diffusion equation. The numerical results demonstrate that AES‐FEM is more accurate than linear FEM, is also more efficient than linear FEM in terms of error versus runtime, and enables much better stability and faster convergence of iterative solvers than linear FEM over poor‐quality meshes. Copyright © 2016 John Wiley & Sons, Ltd.

Conley, Rebecca↗

Solving a Large Scale Thermal Radiation Problem Using an Interoperable Executive Library Framework on Petascale Supercomputers

We present a novel methodology to compute the transient thermal condi- tion of a set of objects in an open space environment. The governing energy equa- tion and the convective energy transfer are solved by the sparse iterative solvers. The average radiating energy on a set of surfaces is represented by a linear system of the radiosity equations, which is factorized by an out-of-core parallel Cholesky decomposition solver. The coupling and interplay of the direct radiosity solver us- ing GPUs and the CPU-based sparse solver are handled by a light weight software integrator called Interoperable Executive Library (IEL). IEL manages the distribu- tion of data and memory, coordinates communication among parallel processes, and also directs execution of the set of loosely coupled physics tasks as warranted by the thermal condition of the simulated object and its surrounding environment.

Wong, Kwai↗

A Cooperative Approach to Virtual Machine Based Fault Injection

Resilience investigations often employ fault injection (FI) tools to study the effects of simulated errors on a target system. It is important to keep the target system under test (SUT) isolated from the controlling environment in order to maintain control of the experiement. Virtual machines (VMs) have been used to aid these investigations due to the strong isolation properties of system-level virtualization. A key challenge in fault injection tools is to gain proper insight and context about the SUT. In VM-based FI tools, this challenge of target con- text is increased due to the separation between host and guest (VM). We discuss an approach to VM-based FI that leverages virtual machine introspection (VMI) methods to gain insight into the target s context running within the VM. The key to this environment is the ability to provide basic information to the FI system that can be used to create a map of the target environment. We describe a proof- of-concept implementation and a demonstration of its use to introduce simulated soft errors into an iterative solver benchmark running in user-space of a guest VM.

Naughton, III, Thomas J↗

A Segregated Approach for Modeling the Electrochemistry in the 3-D Microstructure of Li-Ion Batteries and Its Acceleration Using Block Preconditioners

Abstract Battery performance is strongly correlated with electrode microstructure. Electrode materials for lithium-ion batteries have complex microstructure geometries that require millions of degrees of freedom to solve the electrochemical system at the microstructure scale. A fast-iterative solver with an appropriate preconditioner is then required to simulate large representative volume in a reasonable time. In this work, a finite element electrochemical model is developed to resolve the concentration and potential within the electrode active materials and the electrolyte domains at the microstructure scale, with an emphasis on numerical stability and scaling performances. The block Gauss-Seidel (BGS) numerical method is implemented because the system of equations within the electrodes is coupled only through the nonlinear Butler–Volmer equation, which governs the electrochemical reaction at the interface between the domains. The best solution strategy found in this work consists of splitting the system into two blocks—one for the concentration and one for the potential field—and then performing block generalized minimal residual preconditioned with algebraic multigrid, using the FEniCS and the Portable, Extensible Toolkit for Scientific Computation libraries. Significant improvements in terms of time to solution (six times faster) and memory usage (halving) are achieved compared with the MUltifrontal Massively Parallel sparse direct Solver. Additionally, BGS experiences decent strong parallel scaling within the electrode domains. Last, the system of equations is modified to specifically address numerical instability induced by electrolyte depletion, which is particularly valuable for simulating fast-charge scenarios relevant for automotive application.

25 ENERGY STORAGE↗

Multilevel Graph Partitioning for Three-Dimensional Discrete Fracture Network Flow Simulations

We present a topology-based method for mesh-partitioning in three-dimensional discrete fracture network (DFN) simulations that takes advantage of the intrinsic multi-level nature of a DFN. DFN models are used to simulate flow and transport through low-permeability fractured media in the subsurface by explicitly representing fractures as discrete entities. The governing equations for flow and transport are numerically integrated on computational meshes generated on the interconnected fracture networks. Modern high-fidelity DFN simulations require high-performance computing on multiple processors where performance and scalability depends partially on obtaining a high-quality partition of the mesh to balance work-loads and minimize communication across all processors. The discrete structure of a DFN naturally lends itself to various graph representations, which can be thought of as coarse-scale representations of the computational mesh. Using this concept, we develop two applications of the multilevel graph partitioning algorithm to partition the mesh of a DFN. In the first, we project a partition of the graph based on the DFN topology onto the mesh of the DFN and in the second, this DFN-based projection is used as the initial condition for further partitioning refinement of the mesh. We compare the performance of these methods with standard multi-level graph partitioning using graph-based metrics (cut, imbalance, partitioning time), computational-based metrics (FLOPS, iterations, solver time), and total run time. The DFN-based and the mesh-based partitioning methods are comparable in terms of the graph-based metrics, but the time required to obtain the partition is several orders of magnitude faster using the DFN-based partitions. The computation-based metrics show comparable performance between both methods so, in combination, the DFN-based partitions are several orders of magnitude faster than the mesh-based partition. Furthermore, the method which uses the DFN-partition solution as the initial condition of the mesh partition provided cut and imbalance values that were close to the mesh-based partition but in a fraction of the time. In turn, this hybrid method outperformed both of the other methods in terms of the total run time.

58 GEOSCIENCES↗

An overlapping Domain Decomposition preconditioning method for monolithic solution of shear bands

Metals subjected to high strain rate impact often exhibit a sudden and profound drop in the material’s load bearing capability, a ductile failure phenomenon known as shear banding. Shear bands, characterized as material instabilities, are driven by shear heating and described as narrow regions that have sustained intense plastic deformation and high temperature rise. This coupled thermo-mechanical localization problem can be formulated as a nonlinear system with two balance equations, momentum and energy, and two constitutive laws for elasticity and plasticity. Here in our formulation, mixed finite elements are used to discretize the equations in space and an implicit finite difference scheme is used to advance the system in time, where at every time step, a Newton type method is used to solve the system monolithically. To that end, a block Jacobian matrix is formed analytically using Gâteaux derivatives. The resulting Jacobian is sparse, nonsymmetric and its sparsity pattern and eigenvalue content vary with the different stages of shear bands formation, consequently posing a significant challenge to iterative solvers. To address this issue, an overlapping Domain Decomposition preconditioner that takes into account the physics of shear bands and the domain in which it forms, is proposed. The key idea is to resolve the shear band domain accurately while only solving the remaining domain approximately, with selective updates when necessary. The preconditioner is formed on the basis of an additive Schwartz method that is applied to a Schur complement partition of the system. The proposed preconditioner is implemented in parallel and tested on three different benchmark problems as compared against off-the-shelf solvers. We study the effect of h- and k-refinement that are obtained from Isogeometric discretizations of the system, the overlapping strategy and its parallel performance. Excellent performance is demonstrated in serial and parallel on all benchmark examples.

42 ENGINEERING↗

Effect of non-uniform void distributions on the yielding of metals

High-throughput (several thousand) calculations have been carried out to investigate the yield behavior of porous materials with randomly distributed pores, porosity levels over four orders of magnitude and up to a hundred pores per simulation box. To this end, a Galerkin based fast Fourier transform (FFT) formulation was enhanced to deal with high phase contrast materials. In addition, GPU parallelization was employed in solving the governing equation for strain fluctuations using a Krylov iterative solver. Emphasis is laid on the conditions under which percolation of plastically non-deforming zones through the porous network emerge, a regime termed unhomogeneous yielding. By way of contrast, the regime where the plastic strain fluctuations (associated with the heterogeneous void-matrix aggregate) fall below the percolation threshold is defined as homogeneous yielding. Here, we find that nonuniform pore distributions only affect unhomogeneous yielding and have a universal softening effect. The extent of this distribution softening is analyzed as a function of porosity, cell size and number of realizations. Whether the uncovered universal distribution softening has direct implications on failure resistance of porous materials is discussed.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

A thermodynamic model of integrated liquid-to-liquid thermoelectric heat pump systems

Thermoelectric (TE) heat pumps (TEHPs) are advantageous for heating and cooling in various applications because of their modularity and simple design. A TEHP system includes the TE modules with p- and n-type materials bonded to substrates, plus heat exchangers, thermal interfaces to the heat exchangers, and heat transfer fluids. Although modeling an individual TE module has been extensively studied, limited studies have reported performance at the larger system-level. Furthermore, no prior study has addressed the impact of temperature-dependent TE material properties (e.g., electric resistivity, thermal conductivity, and Seebeck coefficient) on overall heat-pump-system-level performance. Here, this work presents a mathematical model for TEHP system performance based on Goldsmid's approach for TE material performance, “effective” TE material properties, Gnielinski's correlation for convective heat transfer, and thermal balance theory for a heat exchange network. This combined approach provides an accurate model of the liquid-to-liquid TEHP system. Three different approaches—one empirical, one based on the manufacturer's specifications, and one drawn from the literature—were then used to determine values for TE material properties. The first two methods treated properties as constants, while the last approach treated properties as surface-temperature-based functions. Finally, experimental TEHP data was used to validate the models, all with relative absolute deviations of approximately 10% when predicting heating capacity and 10%–25% when forecasting cooling capacity up to a 30 K surface temperature lift. The results demonstrated that, at the TEHP system level, the TE material properties could be treated as constants, avoiding solver iterations and reducing the performance uncertainty by up to 95%.

42 ENGINEERING↗

AETHER: A simulation platform for inductively coupled plasma

An in-house code is developed to simulate the inductively coupled plasma (ICP). The model comprises the fluid, electromagnetic and transformer submodels. Fluid equations are solved to evaluate the plasma flow parameters, including the plasma and neutral densities, ion and neutral velocities, electron flux, electron temperature, and electric potential. The model relies on the ambipolar approximation and offers the evaluation of plasma parameters without solving the sheath region. The electromagnetic model handles the calculation of the electric and magnetic fields using the magnetic vector potential. The transformer model captures the effect of the matching circuit utilized in laboratory experiments for RF power deposition. The continuity and momentum equations are solved using finite volume method. The energy, electric potential, and magnetic vector potential equations are solved using finite difference method. The resulting linear systems of equations are solved with iterative solvers including Jacobi and GMRES. The code is written using the C++ programming language, it works in parallel and has graphical user interface. The model is applied to study ICP characteristics of a plasma confined within a cylindrical chamber with dielectric walls for two different power deposition cases. The results obtained from the developed model are verified using the plasma module of COMSOL Multiphysics. The model is also applied to a plasma source configuration, and it is demonstrated that there is an overall increase in the plasma potential when current is extracted from ICP with a biased wall electrode.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NSFnets (Navier-Stokes flow nets): Physics-informed neural networks for the incompressible Navier-Stokes equations

In the last 50 years there has been a tremendous progress in solving numerically the Navier-Stokes equations using finite differences, finite elements, spectral, and even meshless methods. Yet, in many real cases, we still cannot incorporate seamlessly (multi-fidelity) data into existing algorithms, and for industrial-complexity applications the mesh generation is time consuming and still an art. Moreover, solving ill-posed problems (e.g., lacking boundary conditions) or inverse problems is often prohibitively expensive and requires different formulations and new computer codes. Here, we employ physics-informed neural networks (PINNs), encoding the governing equations directly into the deep neural network via automatic differentiation, to overcome some of the aforementioned limitations for simulating incompressible laminar and turbulent flows. We develop the Navier-Stokes flow nets (NSFnets) by considering two different mathematical formulations of the Navier-Stokes equations: the velocity-pressure (VP) formulation and the vorticity-velocity (VV) formulation. Since this is a new approach, we first select some standard benchmark problems to assess the accuracy, convergence rate, computational cost and flexibility of NSFnets; analytical solutions and direct numerical simulation (DNS) databases provide proper initial and boundary conditions for the NSFnet simulations. The spatial and temporal coordinates are the inputs of the NSFnets, while the instantaneous velocity and pressure fields are the outputs for the VP-NSFnet, and the instantaneous velocity and vorticity fields are the outputs for the VV-NSFnet. This is unsupervised learning and, hence, no labeled data are required beyond boundary and initial conditions and the fluid properties. The residuals of the VP or VV governing equations, together with the initial and boundary conditions, are embedded into the loss function of the NSFnets. No data is provided for the pressure to the VP-NSFnet, which is a hidden state and is obtained via the incompressibility constraint without extra computational cost. Unlike the traditional numerical methods, NSFnets inherit the properties of neural networks (NNs), hence the total error is composed of the approximation, the optimization, and the generalization errors. Here, we empirically attempt to quantify these errors by varying the sampling (“residual”) points, the iterative solvers, and the size of the NN architecture. For the laminar flow solutions, we show that both the VP and the VV formulations are comparable in accuracy but their best performance corresponds to different NN architectures. The initial convergence rate is fast but the error eventually saturates to a plateau due to the dominance of the optimization error. For the turbulent channel flow, we show that NSFnets can sustain turbulence at , but due to expensive training we only consider part of the channel domain and enforce velocity boundary conditions on the subdomain boundaries provided by the DNS data base. We also perform a systematic study on the weights used in the loss function for balancing the data and physics components, and investigate a new way of computing the weights dynamically to accelerate training and enhance accuracy. In the last part, we demonstrate how NSFnets should be used in practice, namely for ill-posed problems with incomplete or noisy boundary conditions as well as for inverse problems. We obtain reasonably accurate solutions for such cases as well without the need to change the NSFnets and at the same computational cost as in the forward well-posed problems. As a result, we also present a simple example of transfer learning that will aid in accelerating the training of NSFnets for different parameter settings.

97 MATHEMATICS AND COMPUTING↗

DG-IMEX method for a two-moment model for radiation transport in the $\mathscr{O}$($v$/$c$) limit

Here, we consider neutral particle systems described by moments of a phase-space density and propose a realizability-preserving numerical method to evolve a spectral two-moment model for particles interacting with a background fluid moving with nonrelativistic velocities. The system of nonlinear moment equations, with special relativistic corrections to $\mathscr{O}$($v$/$c$), expresses a balance between phase-space advection and collisions and includes velocity-dependent terms that account for spatial advection, Doppler shift, and angular aberration. The model is conservative for the correct $\mathscr{O}$($v$/$c$) Eulerian-frame number density and is consistent, to $\mathscr{O}$($v$/$c$), with Eulerian-frame energy and momentum conservation. This model is closely related to the one promoted by Lowrie et al. and similar to models currently used to study transport phenomena in large-scale simulations of astrophysical environments. The proposed numerical method is designed to preserve moment realizability, which guarantees that the moments correspond to a nonnegative phase-space density. The realizability-preserving scheme consists of the following key components: (i) a strong stability-preserving implicit-explicit (IMEX) time-integration method; (ii) a discontinuous Galerkin (DG) phase-space discretization with carefully constructed numerical uxes; (iii) a realizability-preserving implicit collision update; and(iv) a realizability-enforcing limiter. In time integration, nonlinearity of the moment model necessitates solution of nonlinear equations, which we formulate as fixed-point problems and solve with tailored iterative solvers that preserve moment realizability with guaranteed global convergence. We also analyze the simultaneous Eulerian-frame number and energy conservation properties of the semi-discrete DG scheme and propose a "spectral redistribution" scheme that promotes Eulerian-frame energy conservation. Through numerical experiments, we demonstrate the accuracy and robustness of this DG-IMEX method and investigate its Eulerian-frame energy conservation properties.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

Exploiting data representation for fault tolerance

Incorrect computer hardware behavior may corrupt intermediate computations in numerical algorithms, possibly resulting in incorrect answers. Prior work models misbehaving hardware by randomly flipping bits in memory. We start by accepting this premise, and present an analytic model for the error introduced by a bit flip in an IEEE 754 floating-point number. We then relate this finding to the linear algebra concepts of normalization and matrix equilibration. In particular, we present a case study illustrating that normalizing both vector inputs of a dot product minimizes the probability of a single bit flip causing a large error in the dot product's result. Moreover, the absolute error is either less than one or very large, which allows detection of large errors. Then, we apply this to the GMRES iterative solver. We count all possible errors that can be introduced through faults in arithmetic in the computationally intensive orthogonalization phase of GMRES, and show that when the matrix is equilibrated, the absolute error is bounded above by one.

97 MATHEMATICS AND COMPUTING↗