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At least 811 records · Page 45

Automated Vectorization of Decision-Based Algorithms

Virtually all existing vectorization algorithms are designed to only analyze the numeric properties of an algorithm and distribute those elements across multiple processors. This advances the state of the practice because it is the only known system, at the time of this reporting, that takes high-level statements and analyzes them for their decision properties and converts them to a form that allows them to automatically be executed in parallel. The software takes a high-level source program that describes a complex decision- based condition and rewrites it as a disjunctive set of component Boolean relations that can then be executed in parallel. This is important because parallel architectures are becoming more commonplace in conventional systems and they have always been present in NASA flight systems. This technology allows one to take existing condition-based code and automatically vectorize it so it naturally decomposes across parallel architectures.

James, Mark↗

Reproducibility in G 0 W 0 calculations for solids

Ab initio many-body perturbation theory within the GW approximation is a Green's function formalism widely used in the calculation of quasiparticle excitation energies of solids. In what has become an increasingly standard approach, Kohn–Sham eigenenergies, generated from a DFT calculation with a strategically-chosen exchange–correlation functional “starting point”, are used to construct G and W, and then perturbatively corrected by the resultant GW self-energy. In practice, there are several ways to construct the GW self-energy, and these can lead to variations in predicted quasiparticle energies. For example, for ZnO and TiO 2 , the GW fundamental gaps reported in the literature can vary by more than 1 eV depending on the GW code used. In this work, we calculate and analyze GW quasiparticle (QP) energies of these and other systems with three different GW codes: BERKELEYGW, ABINIT and YAMBO. Through a systematic analysis of the GW implementation of these three codes, we identify the primary origin of major discrepancies between codes reported in prior literature to be the different implementations the Coulomb divergence in the Fock exchange term and the frequency integration scheme of the GW self-energy. We then eliminate these discrepancies by using common numerical methods and algorithms, demonstrating that the same quasiparticle energies for a given material can be obtained with different codes, within numerical differences ascribable to the technical details of the underling implementations. This work will be important for users and developers in assessing the precision of future GW applications and methods.

36 MATERIALS SCIENCE↗

Linear stochastic control using the UDU matrix factorization

The classical LQG stochastic control law is reformulated using the matrix factorization S equals UDU super T. This method yields a statistical guidance analysis algorithm that is numerically superior to the classical solution yet requires negligible additional computation and storage. Moreover, experience with U-D algorithms has shown them to be adaptable and easy to implement on a variety of problems.

Thornton, C. L.↗

Solution of the transonic full potential equation in conservative form using an implicit algorithm

The paper presents numerical solutions of the full potential equation in conservative form. The iteration scheme used is a fully implicit approximate factorization technique and provides a significant improvement in convergence speed relative to standard successive line overrelaxation algorithms. The spatial differencing algorithm is centrally differenced in both subsonic and supersonic regions to maintain stability. This effectively approximates rotated differencing, thereby greatly improving the reliability of the algorithm.

Holst, T.↗

Report on local data recovery approaches suitable for weather and climate prediction (Deliverable 1.3) (V.1.0)

Numerical weather and climate prediction rates as one of the scientific applications whose accuracy improvements greatly depend on the growth of the available computing power. As the number of cores in top computing facilities pushes into the millions, increasing average frequency of hardware and software failures forces users to review their algorithms and systems in order to protect simulations from breakdown. This report surveys approaches for fault-tolerance in numerical algorithms and system resilience in parallel simulations from the perspective of numerical weather and climate prediction systems. A selection of existing strategies is analyzed, featuring interpolation-restart and compressed checkpointing for the numerics, in-memory checkpointing, user-level failure mitigation-based and backup-based methods for the systems. Numerical examples showcase the performance of the techniques in addressing faults, with particular emphasis on iterative solvers for linear systems, a staple of atmospheric fluid flow solvers. The potential impact of these strategies is discussed in relation to current development of numerical weather prediction algorithms and systems towards the exascale. Trade-offs between performance, efficiency and effectiveness of resiliency strategies are analyzed and some recommendations outlined for future developments.

97 MATHEMATICS AND COMPUTING↗

Composite Qdrift-product formulas for quantum and classical simulations in real and imaginary time

Recent study has shown that it can be advantageous to implement a composite channel that partitions the Hamiltonian H for a given simulation problem into subsets A and B such that H = A + B , where the terms in A are simulated with a Trotter-Suzuki channel and the B terms are randomly sampled via the Qdrift algorithm. Here we extend Qdrift and composite product formulas to imaginary time, formulating candidate classical algorithms for quantum Monte Carlo calculations. We upper bound the induced Schatten- 1 → 1 norm on both imaginary-time Qdrift and composite channels. Another recent result demonstrated that simulations of lattice Hamiltonians containing geometrically local interactions can be improved using a Lieb-Robinson argument to decompose H into subsets that contain only terms supported on that subset of the lattice. Here, we provide a quantum algorithm by unifying this result with the composite approach into “local composite channels” and we upper bound the diamond distance. We provide exact numerical simulations of algorithmic cost by counting the number of gates of the form e − i H j t and e − H j β to meet a certain error tolerance ε . In doing so, we optimize the partitioning into sets A and B using gradient boosted tree models from machine learning. These numerical studies are important given that product formulas have been historically known to outperform analytic upper bounds. We show constant factor advantages for a variety of interesting Hamiltonians, the maximum of which is a ≈ 20 -fold speedup that occurs in the simulation of Jellium. Published by the American Physical Society 2024

Pocrnic, Matthew (ORCID:0000000203089376)↗

Sequential triangulation of orbital photography

The feasibility of structuring the satellite photogrammetric triangulation as an iterative Extended Kalman estimation algorithm is demonstrated. Comparative numerical results of the sequential against batch estimation algorithm are presented. Difficulty of accurately modeling of the attitude motion is overcome by utilizing the on-board angular rate measurements. Solutions of the differential equations and the evaluation of state transition matrix are carried out numerically.

Rajan, M.↗

Volumetric analysis and mesh generation of real and artificial microstructural geometries

Producing a viable finite element mesh of realistic microstructural structural geometry is a critical step in analyzing the thermo-mechanical behavior of complex multi-material composites. Advancements in imaging technology such as micro computed tomography have allowed modelers to access high resolution mesoscale geometries for direct numerical simulation. However, converting from voxel based 3D images to usable finite element meshes has been challenging. A robust method including algorithms and software scripts for generating finite element meshes from 3D imaged microstructures is presented in this paper. It includes a routine for inserting cohesive elements around material interfaces to enable modeling of interface properties including delamination and damage. The algorithms and procedures presented in this method leverage currently available software packages for processing surface based geometry into volume based meshes. In addition to converting real geometry from physical imaging systems, algorithms for producing numerically generated and statistically equivalent microstructural geometry are also included. These artificial microstructures can be a valuable resource for modelers when physical specimens do not exist or are limited in quantity: Method establishes a workflow from voxel data to viable finite element mesh including interface information, and Includes a method for synthetic geometry generation based on metrics from real microstructures.

36 MATERIALS SCIENCE↗

Quantum Search Approaches to Sampling-Based Motion Planning

In this paper, we present a novel formulation of traditional sampling-based motion planners as database-oracle structures that can be solved via quantum search algorithms. We consider two complementary scenarios: for simpler sparse environments, we formulate the Quantum Full Path Search Algorithm (q-FPS), which creates a superposition of full random path solutions, manipulates probability amplitudes with Quantum Amplitude Amplification (QAA), and quantum measures a single obstacle free full path solution. For dense unstructured environments, we formulate the Quantum Rapidly Exploring Random Tree algorithm, q-RRT, that creates quantum superpositions of possible parent-child connections, manipulates probability amplitudes with QAA, and quantum measures a single reachable state, which is added to a tree. As performance depends on the number of oracle calls and the probability of measuring good quantum states, we quantify how these errors factor into the probabilistic completeness properties of the algorithm. We then numerically estimate the expected number of database solutions to provide an approximation of the optimal number of oracle calls in the algorithm. We compare the q-RRT algorithm with a classical implementation and verify quadratic run-time speedup in the largest connected component of a 2D dense random lattice. We conclude by evaluating a proposed approach to limit the expected number of database solutions and thus limit the optimal number of oracle calls to a given number.

97 MATHEMATICS AND COMPUTING↗

Development of analytical orbit propagation technique with drag

Two orbit computation methods were used: (1) numerical method- The solution to the satellite differential equations were solved in a step-by-step manner, using a mathematical algorithm taken from numerical analysis; and (2) analytical method - The solution was expressed by explicit functions of the independent variable. Analytical drag modules, tesseral terms initialization module, second order and long period terms module, and verification testing of the ASOP program were also considered.

Source record↗

Particle Swarm Optimization

The purpose of this paper is to show how the search algorithm known as particle swarm optimization performs. Here, particle swarm optimization is applied to structural design problems, but the method has a much wider range of possible applications. The paper's new contributions are improvements to the particle swarm optimization algorithm and conclusions and recommendations as to the utility of the algorithm, Results of numerical experiments for both continuous and discrete applications are presented in the paper. The results indicate that the particle swarm optimization algorithm does locate the constrained minimum design in continuous applications with very good precision, albeit at a much higher computational cost than that of a typical gradient based optimizer. However, the true potential of particle swarm optimization is primarily in applications with discrete and/or discontinuous functions and variables. Additionally, particle swarm optimization has the potential of efficient computation with very large numbers of concurrently operating processors.

Venter, Gerhard↗

Data-Driven Distributed Algorithms for Estimating Eigenvalues and Eigenvectors of Interconnected Dynamical Systems

Here, the paper presents data-driven algorithms to estimate in a distributed manner the eigenvalues, right and left eigenvectors of an unknown linear (or linearized) interconnected dynamic system. In particular, the proposed algorithms do not require the identification of the system model in advance before performing the estimation. As a first step, we consider interconnected dynamical system with distinct eigenvalues. The proposed strategy first estimates the eigenvalues using the well-known Prony method. The right and left eigenvectors are then estimated by solving distributively a set of linear equations. One important feature of the proposed algorithms is that the topology of communication network used to perform the distributed estimation can be chosen arbitrarily, given that it is connected, and is also independent of the structure or sparsity of the system (state) matrix. The proposed distributed algorithms are demonstrated via a numerical example.

97 MATHEMATICS AND COMPUTING↗

Verification of a fully implicit particle-in-cell method for the <!--${MathJax: TeX-AMS-MML_HTMLorMML}--> v &#x2225; -formalism of electromagnetic gyrokinetics in the XGC code

A fully implicit particle-in-cell method for handling the v ∥ -formalism of electromagnetic gyrokinetics has been implemented in XGC. By choosing the v ∥ -formalism, here we avoid introducing the nonphysical skin terms in Ampère's law, which are responsible for the well-known “cancellation problem” in the p ∥ -formalism. The v ∥ -formalism, however, is known to suffer from a numerical instability when explicit time integration schemes are used due to the appearance of a time derivative in the particle equations of motion from the inductive component of the electric field. Here, using the conventional δf scheme, we demonstrate that our implicitly discretized algorithm can provide numerically stable simulation results with accurate dispersive properties. We verify the algorithm using a test case for shear Alfvén wave propagation in addition to a case demonstrating the ion temperature gradient-kinetic ballooning mode (ITG-KBM) transition. The ITG-KBM transition case is compared to results obtained from other δf gyrokinetic codes/schemes, whose verification has already been archived in the literature.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Navigation Strategy for the Mars 2001 Lander Mission

The Mars Surveyor Program (MSP) is an ongoing series of missions designed to robotically study, map and search for signs of life on the planet Mars. The MSP 2001 project will advance the effort by sending an orbiter, a lander and a rover to the red planet in the 2001 opportunity. Each vehicle will carry a science payload that will Investigate the Martian environment on both a global and on a local scale. Although this mission will not directly search for signs of life, or cache samples to be returned to Earth, it will demonstrate certain enabling technologies that will be utilized by the future Mars Sample Return missions. One technology that is needed for the Sample Return mission is the capability to place a vehicle on the surface within several kilometers of the targeted landing site. The MSP'01 Lander will take the first major step towards this type of precision landing at Mars. Significant reduction of the landed footprint will be achieved through two technology advances. The first, and most dramatic, is hypersonic aeromaneuvering; the second is improved approach navigation. As a result, the guided entry will produce in a footprint that is only tens of kilometers, which is an order of magnitude improvement over the Pathfinder and Mars Polar Lander ballistic entries. This reduction will significantly enhance scientific return by enabling the potential selection of otherwise unreachable landing sites with unique geologic interest and public appeal. A landed footprint reduction from hundreds to tens of kilometers is also a milestone on the path towards human exploration of Mars, where the desire is to place multiple vehicles within several hundred meters of the planned landing site. Hypersonic aeromaneuvering is an extension of the atmospheric flight goals of the previous landed missions, Pathfinder and Mars Polar Lander (MPL), that utilizes aerodynamic lift and an autonomous guidance algorithm while in the upper atmosphere. The onboard guidance algorithm will control the direction of the lift vector, via bank angle modulation, to keep the vehicle on the desired trajectory. While numerous autonomous guidance algorithms have been developed for use during hypersonic flight at Earth, this will be the first flight of an autonomously directed lifting entry vehicle at Mars. However, without sufficient control and knowledge of the atmospheric entry conditions, the guidance algorithm will not perform effectively. The goal of the interplanetary navigation strategy is to deliver the spacecraft to the desired entry condition with sufficient accuracy and knowledge to enable satisfactory guidance algorithm performance. Specifically, the entry flight path angle must not exceed 0.27 deg. to a 3 sigma confidence level. Entry errors will contribute directly to the size of the landed footprint and the most significant component is entry flight path angle. The size of the entry corridor is limited on the shallow side by integrated heating constraints, and on the steep side by deceleration (g-load) and terminal descent propellant. In order to meet this tight constraint it is necessary to place a targeting maneuver seven hours prior to the time of entry. At this time the trajectory knowledge will be quite accurate, and the effects of maneuver execution errors will be small. The drawback is that entry accuracy is dependent on the success of this final late maneuver. Because propulsive maneuvers are critical events, it is desirable to minimize their occurrence and provide the flight team with as much response time as possible in the event of a spacecraft fault. A mission critical maneuver at Entry - 7 hours does not provide much fault tolerance, and it is desirable to provide a strategy that minimizes reliance on this maneuver. This paper will focus on the Improvements in interplanetary navigation that will decrease entry errors and will reduce the landed footprint, even in the absence of aeromaneuvering. The easiest to take advantage of are Improvements In the knowledge of the Mars ephemeris and gravity field due to the MGS and MSP'98 missions. Improvements In data collection and reduction techniques such as "precislon ranging' and near-simultaneous tracking will also be utilized. In addition to precise trajectory control, a robust strategy for communications and flight operations must also be demonstrated. The result Is a navigation and communications strategy on approach that utilizes optimal maneuver placement to take advantage of trajectory knowledge, minimizes risk for the flight operations team, is responsive to spacecraft hardware limitations, and achieves the entry corridor. The MSP2001 mission Is managed at JPL under the auspices of the Mars Exploration Directorate. The spacecraft flight elements are built and managed by Lockheed-Martin Astronautics in Denver, Colorado.

Mase, Robert A.↗

Numerical simulation of icing, deicing, and shedding

An algorithm has been developed to numerically model the concurrent phenomena of two-dimensional transient heat transfer, ice accretion, ice shedding and ice trajectory which arise from the use of electrothermal pad. The Alternating Direction Implicit method is used to simultaneously solve the heat transfer and accretion equations occurring in the multilayered body covered with ice. In order to model the phase change between ice and water, a technique was used which assumes a phase for each node. This allows the equations to be linearized such that a direct solution is possible. This technique requires an iterative procedure to find the correct phase at each node. The computer program developed to find this solution has been integrated with the NASA-Lewis flow/trajectory code LEWICE.

Wright, W. B.↗

A high-order Shifted Interface Method for Lagrangian shock hydrodynamics

Here, we present a new method for two-material Lagrangian hydrodynamics, which combines the Shifted Interface Method (SIM) with a high-order Finite Element Method. Our approach relies on an exact (or sharp) material interface representation, that is, it uses the precise location of the material interface. The interface is represented by the zero level-set of a continuous high-order finite element function that moves with the material velocity. This strategy allows to evolve curved material interfaces inside curved elements. By reformulating the original interface problem over a surrogate (approximate) interface, located in proximity of the true interface, the SIM avoids cut cells and the associated problematic issues regarding implementation, numerical stability, and matrix conditioning. Accuracy is maintained by modifying the original interface conditions using Taylor expansions. We demonstrate the performance of the proposed algorithms on established numerical benchmarks in one, two and three dimensions.

97 MATHEMATICS AND COMPUTING↗

Preliminary Theoretical Analysis of Mixed Precision Krylov Subspace Methods (Q3 Report)

The third quarter of the project was spent performing theoretical finite precision analysis of Krylov subspace method variants that use mixed precision. Our focus here is on the Conjugate Gradient (CG) method and the Lanczos method. We have performed an analysis of maximum attainable accuracy for the classical CG method in which 3 precisions are used: a working precision ε, a precision ε IP for the inner product computations, and a precision ε MV for the matrix-vector products. Our results show that performing inner product computations in lower precision does not affect the attainable accuracy. Further, we have performed a complete error analysis of the s-step Lanczos algorithm. In this case, we show that the numerical behavior of the algorithm can be significantly improved by using extra precision in a small part of the computation. We summarize the main theorems in the remainder of the document. Other activities include attending biweekly xSDK meetings. The subsequent quarter will be spent finalizing these results into technical reports and/or manuscripts for submission to journals, as well as identifying opportunities for future work.

97 MATHEMATICS AND COMPUTING↗

High-Resolution Computations Of Hypersonic Flows

Report discusses extension, to hypersonic flows, of class of implicit, total-variation-diminishing (TVD) algorithms suitable for numerical simulation of transonic and supersonic flows obeying Euler and Navier-Stokes equations. Stabilities and rates of convergence, relative to those of other algorithms discussed. Study complemented by variety of compuations of steady and unsteady viscous and inviscid hypersonic flows about blunt bodies.

Yee, H. C.↗