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All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Development of Segregated Thermal-Hydraulics Solvers in MOOSE

The simulation of fluid flows is an essential part of the design and analysis of nuclear systems. Algorithms able to simulate flows at different fidelity levels are available in the Multiphysics Object-Oriented Simulation Environment (MOOSE) and MOOSE-based applications such as Pronghorn \cite{novak2018pronghorn}, Pronghorn-Subchannel, RELAP-7, and SAM. Currently, significant effort is being invested in the development of coarse-mesh Computational Fluid Dynamics (CFD) capabilities within MOOSE and Pronghorn for the simulation of Generation IV nuclear reactors. Traditionally, the solution algorithms in MOOSE have relied on Newton or quasi-Newton methods (such as the preconditioned Jacobian-free Newton-Krylov method) where residuals and Jacobians (or approximations thereof) are constructed. Both Newton and quasi-Newton methods require the solution of a linear system at each nonlinear Newton iteration with the Jacobian as the system matrix. The Jacobian contains blocks originating from all variables in the problem (i.e., for thermal-hydraulics at least pressure, velocities, and temperature). Due to the formulation of the problem in a general multiphysics setting on unstructured mesh, creating a good preconditioner for the linear system can be challenging, thus many fluid applications have utilized direct solver-based methods such as LU factorization. However, with increasing system size and complexity in multi-dimensional problems, the direct solution of linear systems becomes computationally expensive both in execution time and and memory. For this reason, recent effort has focused on adapting segregated solution algorithms for CFD problems in MOOSE. These algorithms use fixed-point iteration between segregated systems whose assembly and preconditioning are easier those of the monolithic system. Initial results show that the segregated solution algorithm outperforms the monolithic approach in terms of memory usage and for large 3D problems in terms of CPU time as well.

42 ENGINEERING↗
DOE OSTI2024

ReactionMechanismSimulator.jl: A modern approach to chemical kinetic mechanism simulation and analysis

Abstract We present ReactionMechanismSimulator.jl (RMS), a modern differentiable software for the simulation and analysis of chemical kinetic mechanisms, including multiphase systems. RMS has already been applied to problems in combustion, pyrolysis, polymers, pharmaceuticals, catalysis, and electrocatalysis. RMS is written in Julia, making it easy to develop and allowing it to take advantage of Julia's extensive numerical computing ecosystem. In addition to its extensive library of optimized analytic Jacobians, RMS can generate and use Jacobians computed using automatic differentiation and symbolically generated analytic Jacobians. RMS is demonstrated to be faster than Cantera and Chemkin in several benchmarks. RMS also implements an extensive set of features for analyzing chemical mechanisms, including a library of easy‐to‐call plotting functions, molecular structure resolved flux diagram generation, crash analysis, traditional sensitivity analysis, transitory sensitivity analysis, and an automatic mechanism analysis toolkit. RMS implements efficient adjoint and parallel forward sensitivity analyses. We also demonstrate the ease of adding new features to RMS.

Johnson, Matthew S.↗
DOE OSTI2022

Preconditioned least‐squares Petrov–Galerkin reduced order models

Abstract In this article, we introduce a methodology for improving the accuracy and efficiency of reduced order models (ROMs) constructed using the least‐squares Petrov–Galerkin (LSPG) projection method through the introduction of preconditioning. Unlike prior related work, which focuses on preconditioning the linear systems arising within the ROM numerical solution procedure to improve linear solver performance, our approach leverages a preconditioning matrix directly within the minimization problem underlying the LSPG formulation. Applying preconditioning in this way has the potential to improve ROM accuracy for several reasons. First, preconditioning the LSPG formulation changes the norm defining the residual minimization, which can improve the residual‐based stability constant bounding the ROM solution's error. The incorporation of a preconditioner into the LSPG formulation can have the additional effect of scaling the components of the residual being minimized to make them roughly of the same magnitude, which can be beneficial when applying the LSPG method to problems with disparate scales (e.g., dimensional equations, multi‐physics problems). Importantly, we demonstrate that an “ideal preconditioned” LSPG ROM (a ROM in which the preconditioner is the inverse of the Jacobian of its corresponding full order model) emulates projection of the full order model solution increment onto the reduced basis. This quantity defines a lower bound on the error of a ROM solution for a given reduced basis. By designing preconditioners that approximate the Jacobian inverse—as is common in designing preconditioners for solving linear systems—it is possible to obtain a ROM whose error approaches this lower bound. The proposed approach is evaluated on several mechanical and thermo‐mechanical problems implemented within the Albany HPC code and run in the predictive regime, with prediction across material parameter space. We demonstrate numerically that the introduction of simple Jacobi, Gauss‐Seidel, and ILU preconditioners into the proper orthogonal decomposition/LSPG formulation reduces significantly the ROM solution error, the reduced Jacobian condition number, the number of nonlinear iterations required to reach convergence, and the wall time (thereby improving efficiency). Moreover, our numerical results reveal that the introduction of preconditioning can deliver a robust and accurate solution for test cases in which the unpreconditioned LSPG method fails to converge.

Lindsay, Payton↗
DOE OSTI2023

CSPlib: A performance portable parallel software toolkit for analyzing complex kinetic mechanisms

Computational singular perturbation (CSP) is a method to analyze dynamical systems. It targets the decoupling of fast and slow dynamics using an alternate linear expansion of the right-hand side of the governing equations based on eigenanalysis of the associated Jacobian matrix. This representation facilitates diagnostic analysis, detection and control of stiffness, and the development of simplified models. For this work, we have implemented CSP in a C++ open-source library CSPlib using the Kokkos parallel programming model to address portability across diverse heterogeneous computing platforms, i.e., multi/many-core CPUs and GPUs. We describe the CSPlib implementation and present its computational performance across different computing platforms using several test problems. Specifically, we test the CSPlib performance for a constant pressure ignition reactor model on different architectures, including IBM Power 9, Intel Xeon Skylake, and NVIDIA V100 GPU. The size of the chemical kinetic mechanism is varied in these tests. As expected, the Jacobian matrix evaluation, the eigensolution of the Jacobian matrix, and matrix inversion are the most expensive computational tasks. When considering the higher throughput characteristic of GPUs, GPUs performs better for small matrices with higher occupancy rate. CPUs gain more advantages from the higher performance of well-tuned and optimized linear algebra libraries such as OpenBLAS.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Robust Iterative Method for Symmetric Quantum Signal Processing in All Parameter Regimes

Here, this paper addresses the problem of solving nonlinear systems in the context of symmetric quantum signal processing (QSP), a powerful technique for implementing matrix functions on quantum computers. Symmetric QSP focuses on representing target polynomials as products of matrices in SU(2) that possess symmetry properties. We present a novel Newton’s method tailored for efficiently solving the nonlinear system involved in determining the phase factors within the symmetric QSP framework. Our method demonstrates rapid and robust convergence in all parameter regimes, including the challenging scenario with ill-conditioned Jacobian matrices, using standard double precision arithmetic operations. For instance, solving symmetric QSP for a highly oscillatory target function α cos(1000x) (polynomial degree ≈ 1433) takes 6 iterations to converge to machine precision when α = 0.9, and the number of iterations only increases to 18 iterations when α = 1 – 10 -9 with a highly ill-conditioned Jacobian matrix. Leveraging the matrix product state structure of symmetric QSP, the computation of the Jacobian matrix incurs a computational cost comparable to a single function evaluation. Moreover, we introduce a reformulation of symmetric QSP using real-number arithmetics, further enhancing the method’s efficiency. Extensive numerical tests validate the effectiveness and robustness of our approach, which has been implemented in the QSPPACK software package.

97 MATHEMATICS AND COMPUTING↗
NASA NTRS1987

The spatially nonuniform convergence of the numerical solution of flows

The spatial distribution of the numerical disturbances that are generated during the numerical solution of a flow is examined. It is shown that the distribution of the disturbances is not uniform. In regions where the structure of a flow is simple, the magnitude of the generated disturbances is small and their decay is fast. However, in complex flow regions, as in separation and vortical areas, large magnitude disturbances appear and their decay may be very slow. The observed nonuniformity of the numerical disturbances makes possible the reduction of the calculation time by application of what may be called the partial-grid calculation technique, in which a major part of the calculation procedure is applied in selective subregions, where the velocity disturbances are large, and not within the whole grid. This technique is expected to prove beneficial in large-scale calculations such as the flow about complete aircraft configurations at high angle of attack. Also, it has been shown that if the Navier-Stokes equations are written in a generalized coordinate system, then in regions in which the grid is fine, such as near solid boundaries, the norms become infinitesimally small, because in these regions the Jacobian has very large values. Thus, the norms, unless they are unscaled by the Jacobians, reflect only the changes that happen at the outer boundaries of the computation domain, where the value of the Jacobian approaches unity, and not in the whole flow field.

Panaras, Argyris G.↗
NASA NTRS1989

The spatially non-uniform convergence of the numerical solutions of flows

The spatial distribution of the numerical disturbances that are generated during the numerical solution of a flow is examined. It is shown that the distribution of the disturbances is not uniform. In regions where the structure of a flow is simple, the magnitudes of the generated disturbances is small and their decay is fast. However, in complex flow regions, as in separation and vortical areas, large magnitude disturbances appear and their decay may be very slow. The observed nonuniformity of the numerical disturbances makes possible the reduction of the calculation time by application of what may be called the partial-grid calculation technique, in which a major part of the calculation procedure is applied in selective subregions, where the velocity disturbances are large, and not within the whole grid. This technique is expected to prove beneficial in large-scale calculations such as the flow about complete aircraft configurations at high angle of attack. Also, it has been shown that if the Navier-Stokes equations are written in a generalized coordinate system, then in regions in which the grid is fine, such as near solid boundaries, the norms become infinitesimally small, because in these regions the Jacobian has very large values. Thus, the norms, unless they are unscaled by the Jacobians, reflect only the changes that happen at the outer boundaries of the computation domain, where the value of the Jacobian approaches unity, and not in the whole flow field.

Panaras, Argyris G.↗
NASA NTRS1990

Advanced control schemes and kinematic analysis for a kinematically redundant 7 DOF manipulator

The kinematic analysis and control of a kinematically redundant manipulator is addressed. The manipulator is the slave arm of a telerobot system recently built at Goddard Space Flight Center (GSFC) to serve as a testbed for investigating research issues in telerobotics. A forward kinematic transformation is developed in its most simplified form, suitable for real-time control applications, and the manipulator Jacobian is derived using the vector cross product method. Using the developed forward kinematic transformation and quaternion representation of orientation matrices, we perform computer simulation to evaluate the efficiency of the Jacobian in converting joint velocities into Cartesian velocities and to investigate the accuracy of Jacobian pseudo-inverse for various sampling times. The equivalence between Cartesian velocities and quaternion is also verified using computer simulation. Three control schemes are proposed and discussed for controlling the motion of the slave arm end-effector.

Nguyen, Charles C.↗
NASA NTRS1991

Development of advanced control schemes for telerobot manipulators

To study space applications of telerobotics, Goddard Space Flight Center (NASA) has recently built a testbed composed mainly of a pair of redundant slave arms having seven degrees of freedom and a master hand controller system. The mathematical developments required for the computerized simulation study and motion control of the slave arms are presented. The slave arm forward kinematic transformation is presented which is derived using the D-H notation and is then reduced to its most simplified form suitable for real-time control applications. The vector cross product method is then applied to obtain the slave arm Jacobian matrix. Using the developed forward kinematic transformation and quaternions representation of the slave arm end-effector orientation, computer simulation is conducted to evaluate the efficiency of the Jacobian in converting joint velocities into Cartesian velocities and to investigate the accuracy of the Jacobian pseudo-inverse for various sampling times. In addition, the equivalence between Cartesian velocities and quaternion is also verified using computer simulation. The motion control of the slave arm is examined. Three control schemes, the joint-space adaptive control scheme, the Cartesian adaptive control scheme, and the hybrid position/force control scheme are proposed for controlling the motion of the slave arm end-effector. Development of the Cartesian adaptive control scheme is presented and some preliminary results of the remaining control schemes are presented and discussed.

Nguyen, Charles C.↗
NASA NTRS1991

Experiments with conjugate gradient algorithms for homotopy curve tracking

There are algorithms for finding zeros or fixed points of nonlinear systems of equations that are globally convergent for almost all starting points, i.e., with probability one. The essence of all such algorithms is the construction of an appropriate homotopy map and then tracking some smooth curve in the zero set of this homotopy map. HOMPACK is a mathematical software package implementing globally convergent homotopy algorithms with three different techniques for tracking a homotopy zero curve, and has separate routines for dense and sparse Jacobian matrices. The HOMPACK algorithms for sparse Jacobian matrices use a preconditioned conjugate gradient algorithm for the computation of the kernel of the homotopy Jacobian matrix, a required linear algebra step for homotopy curve tracking. Here, variants of the conjugate gradient algorithm are implemented in the context of homotopy curve tracking and compared with Craig's preconditioned conjugate gradient method used in HOMPACK. The test problems used include actual large scale, sparse structural mechanics problems.

Irani, Kashmira M.↗
NASA NTRS1992

Parallel computation of geometry control in adaptive truss structures

The fast computation of geometry control in adaptive truss structures involves two distinct parts: the efficient integration of the inverse kinematic differential equations that govern the geometry control and the fast computation of the Jacobian, which appears on the right-hand-side of the inverse kinematic equations. This paper present an efficient parallel implementation of the Jacobian computation on an MIMD machine. Large speedup from the parallel implementation is obtained, which reduces the Jacobian computation to an O(M-squared/n) procedure on an n-processor machine, where M is the number of members in the adaptive truss. The parallel algorithm given here is a good candidate for on-line geometry control of adaptive structures using attached processors.

Ramesh, A. V.↗
NASA NTRS1994

Local performance optimization for a class of redundant eight-degree-of-freedom manipulators

Local performance optimization for joint limit avoidance and manipulability maximization (singularity avoidance) is obtained by using the Jacobian matrix pseudoinverse and by projecting the gradient of an objective function into the Jacobian null space. Real-time redundancy optimization control is achieved for an eight-joint redundant manipulator having a three-axis spherical shoulder, a single elbow joint, and a four-axis spherical wrist. Symbolic solutions are used for both full-Jacobian and wrist-partitioned pseudoinverses, partitioned null-space projection matrices, and all objective function gradients. A kinematic limitation of this class of manipulators and the limitation's effect on redundancy resolution are discussed. Results obtained with graphical simulation are presented to demonstrate the effectiveness of local redundant manipulator performance optimization. Actual hardware experiments performed to verify the simulated results are also discussed. A major result is that the partitioned solution is desirable because of low computation requirements. The partitioned solution is suboptimal compared with the full solution because translational and rotational terms are optimized separately; however, the results show that the difference is not significant. Singularity analysis reveals that no algorithmic singularities exist for the partitioned solution. The partitioned and full solutions share the same physical manipulator singular conditions. When compared with the full solution, the partitioned solution is shown to be ill-conditioned in smaller neighborhoods of the shared singularities.

Williams, Robert L., II↗
NASA NTRS1995

Optimization methods, flux conserving methods for steady state Navier-Stokes equation

Navier-Stokes equation as discretized by new flux conserving method proposed by Chang and Scott results in the system: vector F(vector x) = 0, where F is a vector valued function. The Optimization method we use is based on Quasi-Newton methods: given a nonlinear function vector F(vector x) = 0, we solve, Delta(vector x) = -BF(vector x), where Delta(vector x) is the correction term and B is the inverse Jacobian of F(x). Then, iteratively, vector(x(sub (i+1))) = vector(x (sub i)) + alpha.Delta(vector x(sub i)), where alpha is a line search correction term determined by a line search routine. We use the BFCG's update the Jacobian matrix B(sub k) at each iteration. It is well known that B(sub k) approaches B(*) at the solution X(*). This algorithm has several advantages over the Newton-Raphson method. For example, we do not need to calculate the Jacobian matrix at each iteration which is computationally very expensive.

Adeyeye, John↗
NASA NTRS2005

AutoChem

AutoChem is a suite of Fortran 90 computer programs for the modeling of kinetic reaction systems. AutoChem performs automatic code generation, symbolic differentiation, analysis, and documentation. It produces a documented stand-alone system for the modeling and assimilation of atmospheric chemistry. Given databases of chemical reactions and a list of constituents defined by the user, AutoChem automatically does the following: 1. Selects the subset of reactions that involve a user-defined list of constituents and automatically prepares a document listing the reactions; 2. Constructs the ordinary differential equations (ODEs) that describe the reactions as functions of time and prepares a document containing the ODEs; 3. Symbolically differentiates the time derivatives to obtain the Jacobian and prepares a document containing the Jacobian; 4. Symbolically differentiates the Jacobian to obtain the Hessian and prepares a document containing the Hessian; and 5. Writes all the required Fortran 90 code and datafiles for a stand-alone chemical modeling and assimilation system (implementation of steps 1 through 5). Typically, the time taken for steps 1 through 5 is about 3 seconds. The modeling system includes diagnostic components that automatically analyze each ODE at run time, the relative importance of each term, time scales, and other attributes of the model.

Lary, David John↗
NASA NTRS2017

Electric Field Conjugation in the Presence of Model Uncertainty

The Wide-Field Infrared Survey Telescope (WFIRST) is a 2.4-meter-diameter space telescope NASA program. The payload will include a coronagraph instrument (CGI). The CGI designs under development use deformable mirrors (DM) to create a point spread function (PSF) with a dark region around the obscured star object. Electric field conjugation (EFC) is an iterative nonlinear optimization procedure that uses measurements of the electric field at the image to determine the DM displacements to modify the PSF to create the region of high contrast in the image. EFC requires a numerical model of the coronagraph to calculate the Jacobian of the system, which is used, along with regularization, to solve for the DM displacements for each iteration of the nonlinear optimization. Ideally, the coronagraph is aligned and calibrated, and the calibration data are used in the numerical model for calculating the Jacobian. However, calibration and alignment measurements always contain uncertainty resulting in calibration error. Therefore, the Jacobian calculated from the numerical model is not an exact representation of the physical coronagraph, and the resulting DM solution for an EFC iteration does not have the exact impact on the electric field of the coronagraph as predicted by the EFC. The result is slow convergence, and, as will be shown, drives the use of more restrictive regularization. Using Monte Carlo trials, we investigate the effect of calibration error on EFC convergence and regulatization. Comparison to results from the High Contrast Imaging Testbed Hybrid Lyot Coronagraph are also presented.

Marx, David↗
NASA NTRS2020

Version 2 Ozone Monitoring Instrument SO2 Product (OMSO2 V2): New Anthropogenic SO2 Vertical Column Density Dataset

The Ozone Monitoring Instrument (OMI) has been providing global observations of SO2 pollution since 2004. Here we introduce the new anthropogenic SO2 vertical column density (VCD) dataset in the version 2 OMI SO2 product (OMSO2 V2). As with the previous version (OMSO2 V1.3), the new dataset is generated with an algorithm based on principal component analysis of OMI radiances, but features several updates. The most important among those is the use of expanded lookup tables and model a priori profiles to estimate SO2 Jacobians for individual OMI pixels, in order to better characterize pixel-to-pixel variations in SO2 sensitivity, including over snow and ice. Additionally, new data screening and spectral fitting schemes have been implemented to improve the quality of the spectral fit. As compared with the planetary boundary layer SO2 dataset in OMSO2 V1.3, the new dataset has substantially better data quality, especially over areas that are relatively clean or affected by the south Atlantic anomaly. The updated retrievals over snow/ice yield more realistic seasonal changes in SO2 at high latitudes and offer enhanced sensitivity to sources during wintertime. An error analysis has been conducted to assess uncertainties in SO2 VCDs from both the spectral fit and Jacobian calculations. The uncertainties from spectral fitting are reflected in SO2 slant column densities (SCDs) and largely depend on the signal-to-noise ratio of the measured radiances, as implied by the generally smaller SCD uncertainties over clouds or for smaller solar zenith angles. The SCD uncertainties for individual pixels are estimated to be~0.15-0.3 DU (Dobson Units) between ~40°S and ~40°N and to be~0.2-0.5 DU at higher latitudes. The uncertainties from the Jacobians are approximately ~50-100% over polluted areas, and primarily attributed to errors in SO2 a priori profiles and cloud pressures, as well as the lack of explicit treatment for aerosols. Finally, the daily mean and median SCDs over the presumably SO2-free equatorial East Pacific have increased by only~0.0035 DU and ~0.003 DU respectively over the entire 15-year OMI record; while the standard deviation of SCDs has grown by only~0.02 DU or ~10%. Such remarkable long-term stability makes the new dataset particularly suitable for detecting regional changes in SO2 pollution.

OMI, SO2, Remote Sensing↗
NASA NTRS2018

An Algorithm for Trajectory Generation in Redundant Manipulators with Joint Transmission Accommodation

Trajectory generation for manipulators involves generating incremental updates of joint variables to achieve a desired end–effector motion. The Jacobian matrix maps incremental joint motion to incremental end–effector motion in a linear fashion and is typically used in manipulator trajectory generation algorithms. In the case of a redundant manipulator, the Jacobian matrix is not square or invertible and therefore algorithms based on pseudoinverses and their variations are commonly used for trajectory generation. These methods either are computationally not efficient or do not utilize all the joints in motion generation and therefore do not completely exploit the redundancy of the manipulator. The method presented in this paper is a simple method that maximizes transmission of all joint variables onto a desired end–effector motion trajectory. The method is based on aligning the null–space of an augmented Jacobian matrix with the path of the desired end–effector motion, from which a linear combination of joints that projects fully onto the desired end–effector trajectory is obtained. In this manner, all joints of the redundant manipulator are used to generate the end–effector trajectory accommodating the ability of each joint in terms of its motion transmission.

Ravani, Bahram↗
NASA NTRS2023

The Community Radiative Transfer Model (CRTM): Community-Focused Collaborative Model Development Accelerating Research to Operations

The Joint Center for Satellite Data Assimilation (JCSDA) Community Radiative Transfer Model (CRTM) is a fast, 1-D radiative transfer model used in numerical weather prediction, calibration/validation, etc. across multiple federal agencies and universities. The key benefit of the CRTM is that it is a satellite simulator. It provides a highly accurate representation of satellite radiances by using the specific sensor response functions convolved with a line-by-line radiative transfer model (LBLRTM). CRTM covers the spectral ranges consistent with all present operational and most research satellites, from visible to microwave. The capability to simulate ultraviolet radiances and support space-based radar sensors is being added over the next two years in CRTM Version 3.0. In addition to simulated radiances, the CRTM also provides Jacobian outputs needed to interpret satellite observations for numerical weather prediction. The Jacobian estimates how changes in geophysical parameters affect simulated measurements from satellite sensors. Using the Jacobian in modeling and weather prediction improves the accuracy and efficiency of data analysis, leading to better weather predictions. The CRTM model's success and growth depend on community contributions and evaluation. To facilitate this, we have made the CRTM highly accessible through modular programming, clear documentation and tutorials, public domain licensing, unfettered public access via Github, and a clear path to operational implementation for innovative research. We encourage and welcome contributions from the community to help us continue to improve the CRTM.

Benjamin T Johnson↗