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DOE OSTI2022

SMALE: Enhancing Scalability of Machine Learning Algorithms on Extreme-Scale Computing Platforms

Deployment and execution of machine learning tasks on extreme-scale computing platforms face several significant technical challenges: 1) High computing cost incurred by dense networks – The computing workload of deep networks with densely-connected topology increases rapidly with the network size, imposing a non-scalable computing model of extreme-scale computing platforms; 2) Non-optimized workload distribution – Many advanced deep learning algorithms, e.g., sparsification and irregular net-work topology, produce very unbalanced workload distribution on extreme-scale computing platforms. The computation efficiency is greatly hindered by the incurred data and computation redundancies as well as long tails of the node with extensive workload; 3) Constraints in data movement and I/O bottle-neck – Inter-node data movement in extreme-scale computing platforms are associated with high energy and latency costs, and subject to the constraints of I/O bandwidth; and 4) Generalization of algorithm realization and acceleration on computing platforms – The large varieties of machine learning algorithms and structures of extreme-scale computing platforms make the derivation of a generalized algorithm realization and acceleration method very challenging, which, however, is the requirement by domain scientists and interested users. We call the above challenges Smale’s Problems in Machine Learning and Understanding for High-Performance Computing Scientific Discovery. The objective of our three-year research project is to develop a holistic innovation set at structure, assembly, and acceleration layers of machine learning algorithms to address the above challenges in algorithm deployment and execution. Three tasks are particularly performed, including: At the algorithm structure level, we investigate the techniques that can structurally sparsify on the topology of deep networks for computing workload reduction. We also study clustering and pruning techniques that can optimize the workload distributions over the extreme-scale computing platforms; At the algorithm assembly level, we derive a unified learning framework for unsupervised transfer learning and dynamic growing capabilities. Novel training methods are also exploited to enhance the training efficiency of the proposed framework; At the algorithm acceleration level, we will develop a series of techniques that can accelerate the computation of sparse matrix operations, which are one of the core executions in deep learning and optimize memory access of the concerned platforms. Our proposed techniques attack the fundamental problems in machine learning algorithms running on extreme-scale computing platforms by vertically integrating the solutions at three closely entangled layers, paving the long-term scaling path of machine learning applications under DOE context. Three tasks corresponding to the above respective research orientations are performed during the three-year project period with our collaborators at ORNL. The outcome of the proposed project is anticipated to form a holistic solution set of novel algorithms and network topologies, efficient training techniques, and fast acceleration methods to promote the computing scalability of the machine learning applications of particular interest to DOE.

97 MATHEMATICS AND COMPUTING↗

NASA NTRS1975

Surface energy and surface tension at holes and cracks

The concept of surface tension and surface energy of solids was used by Griffith to obtain a criterion for the extension of cracks in brittle materials. Griffith, however, neglected the stresses due to the normal traction at the crack implied by the surface tension. A complete solution to the problem of an elliptic hole in an infinite plate with surface tension loading at the hole is given. Complex potentials are given in closed form in terms of elliptic integrals of the first, second, and third kinds. Stress distributions are studied. For a flat crack, the nature of the singularity at the tip is shown to be radically different from that usually encountered in fracture mechanics. The implications of our analysis for theories of fracture in brittle materials are discussed.

Rajapakse, Y. D. S.↗

NASA NTRS1991

Stochastic regulator theory for a class of abstract wave equations

A class of steady-state stochastic regulator problems for abstract wave equations in a Hilbert space - of relevance to the problem of feedback control of large space structures using co-located controls/sensors - is studied. Both the control operator, as well as the observation operator, are finite-dimensional. As a result, the usual condition of exponential stabilizability invoked for existence of solutions to the steady-state Riccati equations is not valid. Fortunately, for the problems considered it turns out that strong stabilizability suffices. In particular, a closed form expression is obtained for the minimal (asymptotic) performance criterion as the control effort is allowed to grow without bound.

Balakrishnan, A. V.↗

NASA NTRS1985

Three-dimensional baroclinic instability of a Hadley cell for small Richardson number

A three-dimensional, linear stability analysis of a baroclinic flow for Richardson number, Ri, of order unity is presented. The model considered is a thin horizontal, rotating fluid layer which is subjected to horizontal and vertical temperature gradients. The basic state is a Hadley cell which is a solution of the complete set of governing, nonlinear equations and contains both Ekman and thermal boundary layers adjacent to the rigid boundaries; it is given in a closed form. The stability analysis is also based on the complete set of equations; and perturbation possessing zonal, meridional, and vertical structures were considered. Numerical methods were developed for the stability problem which results in a stiff, eighth-order, ordinary differential eigenvalue problem. The previous work on three-dimensional baroclinic instability for small Ri was extended to a more realistic model involving the Prandtl number, sigma, and the Ekman number, E, and to finite growth rates and a wider range of the zonal wavenumber.

Antar, B. N.↗

NASA NTRS1993

Direct calculations of waves in fluid flows using a high-order compact difference scheme

The solution of the unsteady Euler equations by a sixth-order compact difference scheme combined with a fourth-order Runge-Kutta method is investigated. Closed-form expressions for the amplification factors and their corresponding dispersion correlations are obtained by Fourier analysis of the fully discretized, two-dimensional Euler equations, and the numerical dissipation, dispersion, and anisotropic effects are assessed. It is found that the CFL limit for stable calculations is about 0.8. For a CFL number equal to 0.6, the smallest wavelength which is resolved without numerical damping is about 6 to 8 grid nodes. For phase speeds corresponding to acoustic waves, the corresponding time period is resolved by about 200 to 300 time steps. Three numerical examples of waves in compressible flow are included.

Yu, Sheng-Tao↗

NASA NTRS1994

Direct calculations of waves in fluid flows using high-order compact difference scheme

The solution of the unsteady Euler equations by a sixth-order compact difference scheme combined with a fourth-order Runge-Kutta method is investigated. Closed-form expression for the amplification factors and their corresponding dispersion correlations are obtained by Fourier analysis of the fully discretized, two-dimensional Euler equations. The numerical dissipation, dispersion, and anisotropic effects are assessed. It is found that the Courant-Friedrichs-Lewy (CFL) limit for stable calculations is about 0.8. For a CFL number equal to 0.6, the smallest wavelength which is resolved without numerical damping is about six - eight grid nodes. For phase speeds corresponding to acoustic waves, the corresponding time period is resolved by about 200 - 300 time steps. Three numerical examples of waves in compressible flow are included: (1) sound propagation in a duct with linear shear, (2) linear wave growth in a compressible free shear layer, and (3) vortex pairing in a compressible free shear layer perturbed at two frequencies.

Yu, Sheng-Tao↗

NASA NTRS1994

Gain weighted eigenspace assignment

This report presents the development of the gain weighted eigenspace assignment methodology. This provides a designer with a systematic methodology for trading off eigenvector placement versus gain magnitudes, while still maintaining desired closed-loop eigenvalue locations. This is accomplished by forming a cost function composed of a scalar measure of error between desired and achievable eigenvectors and a scalar measure of gain magnitude, determining analytical expressions for the gradients, and solving for the optimal solution by numerical iteration. For this development the scalar measure of gain magnitude is chosen to be a weighted sum of the squares of all the individual elements of the feedback gain matrix. An example is presented to demonstrate the method. In this example, solutions yielding achievable eigenvectors close to the desired eigenvectors are obtained with significant reductions in gain magnitude compared to a solution obtained using a previously developed eigenspace (eigenstructure) assignment method.

Davidson, John B.↗

NASA NTRS1972

Gravitational field models for the earth (GEM 1 and 2)

Two models of the earth's gravitational field have been computed at Goddard Space Flight Center. The first, Goddard Earth Model 1 (GEM 1), has been derived from satellite tracking data. The second, Goddard Earth Model 2 (GEM 2), has been derived from a combination of satellite tracking and surface gravimetric data. The geopotential models are represented in spherical harmonics complete to degree and order 16 for the combined solution and complete to degree and order 12 for the satellite solution. Both solutions include zonal terms to degree 21 and related satellite resonant coefficients to degree 22. The satellite data consisted primarily of optical data processed on 300 weekly orbital arcs for 25 close earth satellites. Surface gravity data were employed in the form of 5 deg x 5 deg mean free-air gravity anomalies providing about 70% world coverage. Station locations were obtained for 46 tracking sites by combining electronic, laser, and additional optical tracking data with the above satellite data. Analysis of the radial positions of these stations and a value of mean gravity on the geoid indicated a mean equatorial radius for the earth of about 6378145 meters. Results of geopotential tests on satellite data not used in the solution show that better agreement was obtained with the GEM 1 and GEM 2 models than with the 1969 Smithsonian Standard Earth 2 model.

Lerch, F. J.↗

DOE OSTI2024

Insights into the Mechanism of Neptunium Oxidation to the Heptavalent State

Abstract Neptunium can exist in multiple oxidation states, including the rare and poorly understood heptavalent form. In this work, we monitored the formation of heptavalent neptunium [Np(VII)O 4 (OH) 2 ] 3− during ozonolysis of aqueous M OH ( M =Li, Na, K) solutions using a combined experimental and theoretical approach. All experimental reactions were closely monitored via absorption and vibrational spectroscopy to follow both the oxidation state and the speciation of neptunium guided by the calculated vibrational frequencies for various neptunium species. The mechanism of the reaction partly involves oxidative dissolution of transient Np(VI) oxide/hydroxide solid phases, the identity of which are dependent on the co‐precipitating counter‐cation Li + /Na + /K + . Additional calculations suggest that the most favorable energetic pathway occurs through the reaction of a [Np(V)O 2 (OH) 4 ] 3− with the hydroxide radical to form [Np(VI)O 2 (OH) 4 ] 2− , followed by an additional oxidation with HO⋅ to create [Np(VII)O 4 (OH) 2 ] 3− .

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1993

Applications of computer algebra to distributed parameter systems

In the analysis of vibrations of continuous elastic systems, one often encounters complicated transcendental equations with roots directly related to the system's natural frequencies. Typically, these equations contain system parameters whose values must be specified before a numerical solution can be obtained. The present paper presents a method whereby the fundamental frequency can be obtained in analytical form to any desired degree of accuracy. The method is based upon truncation of rapidly converging series involving inverse powers of the system natural frequencies. A straightforward method to developing these series and summing them in closed form is presented. It is demonstrated how Computer Algebra can be exploited to perform the intricate analytical procedures which otherwise would render the technique difficult to apply in practice. We illustrate the method by developing two analytical approximations to the fundamental frequency of a vibrating cantilever carrying a rigid tip body. The results are compared to the numerical solution of the exact (transcendental) frequency equation over a range of system parameters.

Storch, Joel A.↗

DOE OSTI2021

Quadrupole-mediated dielectric response and the charge-asymmetric solvation of ions in water

Treating water as a linearly responding dielectric continuum on molecular length scales allows very simple estimates of the solvation structure and thermodynamics for charged and polar solutes. While this approach can successfully account for basic length and energy scales of ion solvation, computer simulations indicate not only its quantitative inaccuracies but also its inability to capture some basic and important aspects of microscopic polarization response. Here, we consider one such shortcoming, a failure to distinguish the solvation thermodynamics of cations from that of otherwise-identical anions, and we pursue a simple, physically inspired modification of the dielectric continuum model to address it. The adaptation is motivated by analyzing the orientational response of an isolated water molecule whose dipole is rigidly constrained. Its free energy suggests a Hamiltonian for dipole fluctuations that accounts implicitly for the influence of higher-order multipole moments while respecting constraints of molecular geometry. Finally, we propose a field theory with the suggested form, whose nonlinear response breaks the charge symmetry of ion solvation. An approximate variational solution of this theory, with a single adjustable parameter, yields solvation free energies that agree closely with simulation results over a considerable range of solute size and charge.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1982

Supersonic wing-body center of pressure with finite afterbodies

Closed-form formulas for the effects of finite afterbodies on the longitudinal center of pressure location in the presence of a wing at supersonic speeds are presented, along with solutions for the case of negative afterbodies. A double integral is developed for the case of subsonic and supersonic leading edges and no afterbody and full afterbody. Attention is also given to the full/infinite body case, noting that a proportional variation of the pitching moment with the lift is found.

Vira, N. R.↗

NASA NTRS1989

Integrated approach for active coupling of structures and fluids

Strong coupling of structure and fluids is common in many engineering environments, particularly when the flow is nonlinear and very sensitive to structural motions. Such coupling can give rise to physically important phenomena, such as a dip in the transonic flutter boundary of a wing. The coupled phenomenon can be analyzed in closed form for simple cases that are defined by linear structural and fluid equations of motion. However, complex cases defined by nonlinear equations pose a more difficult task for solution. It is important to understand these nonlinear coupled problems, since they may lead to physically important new phenomena. Flow discontinuities, such as a shock wave, and structural discontinuities, such as a hinge line of a control surface of a wing, can magnify the coupled effects and give rise to new phenomena. To study such a strongly coupled phenomenon, an integrated approach is presented in this paper. The aerodynamic and structural equations of motion are simultaneously integrated by a time-accurate numerical scheme. The theoretical simulation is done using the time-accurate unsteady transonic aerodynamic equations coupled with modal structural equations of motion. As an example, the coupled effect of shock waves and hinge-line discontinuities are studied for aeroelastically flexible wings with active control surfaces. The simulation in this study is modeled in the time domain and can be extended to simulate accurately other systems where fluids and structures are strongly coupled.

Guruswamy, Guru P.↗

NASA NTRS1972

Asymptotic expansion of an impulse for an optimal finite burn

Closed form expressions are derived for the position and velocity of a spacecraft during a finite burn using the method involving the theory of asymptotic expansion of the optimal impulsive solution. The small parameter is given by the reciprocal of the mass flow rate. The expansion is given in terms of the impulsive solution and holds up through third-order for the velocity and fourth-order for the position.

Pines, S.↗

NASA NTRS1992

Hierarchical flux-based thermal-structural finite element analysis method

A hierarchical flux-based finite element method is developed for both a one and two dimensional thermal structural analyses. Derivation of the finite element equations is presented. The resulting finite element matrices associated with the flux based formulation are evaluated in a closed form. The hierarchical finite elements include additional degrees of freedom in the approximation of the element variable distributions by the use of nodeless variables. The nodeless variables offer increased solution accuracy without the need for defining actual nodes and rediscretizing the finite element model. Thermal and structural responses are obtained from a conventional linear finite element method and exact solutions. Results show that the hierarchical flux-based method can provide improved thermal and structural solution accuracy with fewer elements when compared to results for the conventional linear element method.

Polesky, Sandra P.↗

NASA NTRS2019

Electromagnetic Scattering by Discrete Random Media. I: The Dispersion Equation and the Configuration-Averaged Exciting Field

We consider the scattering of a plane electromagnetic wave obliquely incident on a plane-parallel layer of discrete random medium with non-scattering boundaries. We solve the Lax integral equation for the conditional configuration-averaged exciting field coefficients by assuming a special-form solution, that is, by representing the conditional configuration-averaged exciting field coefficients as a linear combination of the coefficients corresponding to an up-going and a down-going wave. This solution representation is supposed to be valid within the whole domain occupied by the particles, even in the close proximity of the boundaries. By balancing the waves with different propagation directions and wavenumbers we derive two homogeneous systems of equations corresponding to the generalized Lorenz–Lorentz law and two inhomogeneous systems of equations corresponding to the generalized Ewald–Oseen extinction theorem. It is shown that (i) the two homogeneous systems of equations of the generalized Lorenz–Lorentz law reduce to a single homogeneous system of equations corresponding to a semi-infinite discrete random medium at normal incidence; (ii) the dispersion equation is direction and polarization independent; and (iii) the two inhomogeneous systems of equations of the generalized Ewald–Oseen extinction theorem can be reduced to two scalar equations by means of the addition theorem for vector spherical harmonics. It is also shown that the same dispersion equation can be obtained without assuming a special-form solution representation in the proximity of the boundaries.

Adrian Doicu↗

NASA NTRS1978

Comparison between stability limits for satellite motion

Three methods of obtaining stability information on satellite motion are compared by means of numerical and analytical computations. The model of the restricted problem of three bodies is used to describe the motion. Kuiper's (1961) approximate results, Szebehely's (1978) approximate results, and computer solutions obtained by successive iterations show close agreement regarding the maximum values of the orbital radii for stability. The lowest value, i.e., the most conservative estimate, is provided by the simplified form of Szebehely's formula.

Szebehely, V.↗

NASA NTRS1987

Equations For Fading-Memory Filters

Report discusses simplified recursive solutions for equations of class of fading-memory filters. Under appropriate assumptions regarding noise and exponential decay of effects of previous states, filter equations reduced to analytic formulas in closed form.

Statman, J. I.↗