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DOE OSTI2023

The VTK-m Users' Guide (V.2.0)

High-performance computing relies on ever finer threading. Advances in processor technology include ever greater numbers of cores, hyperthreading, accelerators with integrated blocks of cores, and special vectorized instructions, all of which require more software parallelism to achieve peak performance. Traditional visualization solutions cannot support this extreme level of concurrency. Extreme scale systems require a new programming model and a fundamental change in how we design algorithms. To address these issues we created VTK-m: the visualization toolkit for multi-/many-core architectures. VTK-m supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. VTK-m also provides support for finding and building links across topologies, making it possible to perform operations that determine manifold surfaces, interpolate generated values, and find adjacencies. Although VTK-m provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction. VTK-m simplifies the development of parallel scientific visualization algorithms by providing a framework of supporting functionality that allows developers to focus on visualization operations. Consider the listings in Figure 1.1 that compares the size of the implementation for the Marching Cubes algorithm in VTK-m with the equivalent reference implementation in the CUDA software development kit. Because VTK-m internally manages the parallel distribution of work and data, the VTK-m implementation is shorter and easier to maintain. Additionally, VTK-m provides data abstractions not provided by other libraries that make code written in VTK-m more versatile.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

The VTK-m User's Guide (V. 2.2)

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2026

BSEC flux towers: CSAT3B and TRH

The data were collected as part of the BSEC project, during the period from June 2025 to May 2026. Directory "broadway" contains data collected on a multi-level flux tower (US-BWf) in the Broadway East neighborhood (1808 North Patterson Park Ave., Baltimore City, MD 21213; LAT: 39o18'40.31'' N; LONG: 76o35'12.43'' W). At each of the four measurement heights (8.5 m, 11.1 m, 13.4 m, 15.9 m), a Campbell Scientific CSAT3B sonic anemometer was operated at 50 Hz to measure virtual temperature (tc) and three velocity components (u: 270 degrees; v: 180 degrees; w: vertical), and a RM Young temperature sensor (model 41382VC) was operated at 1 Hz inside a compact aspirated radiation shield (model 43502) to measure absolute temperature (T) and relative humidity (RH). Inside directory "broadway", directory "netcdf" contains data collected each day in 5-minute chunks that have been converted to NetCDF format (before quality checking), while "4hr" contains data arranged into 4-hour chunks (also in NetCDF format) that have been through basic quality checking steps (treating data points with nonzero diagnostic codes as missing data; fixing six or fewer consecutive missing data points using linear interpolation). Users are recommended to start with data in directory "4hr", while data in directory "netcdf" can be used for reference purposes.

Baltimore↗

NASA NTRS1986

Monochromatic calculations of atmospheric radiative transfer due to molecular line absorption

Sensitivity studies related to the effects of line cutoff, spectral resolution, and temperature and pressure interpolations in radiative transfer have been performed so that a data set of absorption coefficients for water vapor, CO2, and O3 may be created efficiently. Results show that computations of absorption coefficients are affected only slightly by cutting a line off at a wave number 190 times the Lorentz half width from the center, or equivalently, cutting off 0.33 percent of the line intensity from the wings. To achieve a relative cooling rate error smaller than 2 percent, it is sufficient to precompute the absorption coefficient at three temperatures (210, 250, and 290 K) and 19 pressures with Delta (log 10 p) = 0.2. The absorption coefficient at other conditions can be interpolated linearly with pressure and exponentially with a quadratic in temperature. For the spectral resolution the absorption coefficients can be adequately computed at 0.01, 0.002, 0.005, and 0.025/cm intervals in the thermal water vapor, the CO2 and O3 bands, and the solar water vapor bands, respectively, which limits the error to only a few percent in the cooling and heating rates. Using the precomputed absorption coefficients, repeated monochromatic calculations of atmospheric heating/cooling rates for radiation model developments and for comparison with less detailed calculations are no longer difficult.

Chou, M.-D.↗

DOE OSTI2020

A cancellation problem in hybrid particle-in-cell schemes due to finite particle size

The quasi-neutral hybrid particle-in-cell algorithm with kinetic ions and fluid electrons is a popular model to study multi-scale problems in laboratory, space, and astrophysical plasmas. Here, it is shown that the different spatial discretizations of ions as finite-spatial-size particles and electrons as a grid-based fluid can lead to significant numerical wave dispersion errors in the long wavelength limit (kd i «1, where k is the wavenumber and di is the ion skin-depth). The problem occurs when high-order particle-grid interpolations, or grid-based smoothing, spreads the electric field experienced by the ions across multiple spatial cells and leads to inexact cancellation of electric field terms in the total (ion + electron) momentum equation. Practical requirements on the mesh spacing Δx/d i are suggested to bound these errors from above. The accuracy impact of not respecting these resolution constraints is shown for a non-linear shock problem.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

NASA NTRS2011

Inversion of Magnetic Measurements of the CHAMP Satellite Over the Pannonian Basin

The Pannonian Basin is a deep intra-continental basin that formed as part of the Alpine orogeny. In order to study the nature of the crustal basement we used the long-wavelength magnetic anomalies acquired by the CHAMP satellite. The anomalies were distributed in a spherical shell, some 107,927 data recorded between January 1 and December 31 of 2008. They covered the Pannonian Basin and its vicinity. These anomaly data were interpolated into a spherical grid of 0.5 x 0.5, at the elevation of 324 km by the Gaussian weight function. The vertical gradient of these total magnetic anomalies was also computed and mapped to the surface of a sphere at 324 km elevation. The former spherical anomaly data at 425 km altitude were downward continued to 324 km. To interpret these data at the elevation of 324 km we used an inversion method. A polygonal prism forward model was used for the inversion. The minimum problem was solved numerically by the Simplex and Simulated annealing methods; a L2 norm in the case of Gaussian distribution parameters and a L1 norm was used in the case of Laplace distribution parameters. We INTERPRET THAT the magnetic anomaly WAS produced by several sources and the effect of the sable magnetization of the exsolution of hemo-ilmenite minerals in the upper crustal metamorphic rocks.

Kis, K. I.↗

DOE OSTI2022

A conservative implicit-PIC scheme for the hybrid kinetic-ion fluid-electron plasma model on curvilinear meshes

We report that the hybrid kinetic-ion fluid-electron plasma model is widely used to study challenging multi-scale problems in space and laboratory plasma physics. Here, a novel conservative scheme for this model employing implicit particle-in-cell techniques is extended to arbitrary coordinate systems via curvilinear maps from logical to physical space. The scheme features a fully non-linear electromagnetic formulation with a multi-rate time advance - including sub-cycling and orbit-averaging for the kinetic ions. By careful choice of compatible particle-based kinetic-ion and mesh-based fluid-electron discretizations in curvilinear coordinates, as well as particle-mesh interpolations and implicit midpoint time advance, the scheme is proven to conserve total energy for arbitrary curvilinear meshes. In the electrostatic limit, the method is also proven to conserve total momentum for arbitrary curvilinear meshes. Although momentum is not conserved for arbitrary curvilinear meshes in the electromagnetic case, it is for an important subset of Cartesian tensor-packed meshes. The scheme and its novel conservation properties are demonstrated for several challenging numerical problems using different curvilinear meshes, including a merging flux-rope simulation for a space weather application, and a helical m = 1 mode simulation for magnetic fusion energy application.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2024

Active causal learning for decoding chemical complexities with targeted interventions

Abstract Predicting and enhancing inherent properties based on molecular structures is paramount to design tasks in medicine, materials science, and environmental management. Most of the current machine learning and deep learning approaches have become standard for predictions, but they face challenges when applied across different datasets due to reliance on correlations between molecular representation and target properties. These approaches typically depend on large datasets to capture the diversity within the chemical space, facilitating a more accurate approximation, interpolation, or extrapolation of the chemical behavior of molecules. In our research, we introduce an active learning approach that discerns underlying cause-effect relationships through strategic sampling with the use of a graph loss function. This method identifies the smallest subset of the dataset capable of encoding the most information representative of a much larger chemical space. The identified causal relations are then leveraged to conduct systematic interventions, optimizing the design task within a chemical space that the models have not encountered previously. While our implementation focused on the QM9 quantum-chemical dataset for a specific design task—finding molecules with a large dipole moment—our active causal learning approach, driven by intelligent sampling and interventions, holds potential for broader applications in molecular, materials design and discovery.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1998

CAPRI (Computational Analysis PRogramming Interface): A Solid Modeling Based Infra-Structure for Engineering Analysis and Design Simulations

CAPRI is a CAD-vendor neutral application programming interface designed for the construction of analysis and design systems. By allowing access to the geometry from within all modules (grid generators, solvers and post-processors) such tasks as meshing on the actual surfaces, node enrichment by solvers and defining which mesh faces are boundaries (for the solver and visualization system) become simpler. The overall reliance on file 'standards' is minimized. This 'Geometry Centric' approach makes multi-physics (multi-disciplinary) analysis codes much easier to build. By using the shared (coupled) surface as the foundation, CAPRI provides a single call to interpolate grid-node based data from the surface discretization in one volume to another. Finally, design systems are possible where the results can be brought back into the CAD system (and therefore manufactured) because all geometry construction and modification are performed using the CAD system's geometry kernel.

Haimes, Robert↗

DOE OSTI2024

A large deformation multiphase continuum mechanics model for shock loading of soft porous materials

A large deformation, coupled finite-element (FE) model is developed to simulate the multiphase response of soft porous materials subjected to high strain-rate loading. The approach is based on the theory of porous media (TPM) at large deformations. Simplifications to the one-dimensional regime studied in the numerical simulations follow. An overview of several different time integration schemes is presented for the purpose of solving the nonlinear dynamic coupled balance of momenta (mixture and fluid) and balance of mass of the mixture equations. Numerical examples are presented for (i) verification against closed-form analytical solutions assuming small loads, (ii) demonstrating large deformation effects at high strain-rate, and (iii) showing differences in deformations between a single-phase elastodynamics model with occluded compressible pore fluid and a multiphase poroelastodynamics model at high strain-rate. The multiphase model shows that the relative motion of the pore fluid significantly dampens the deformation response of the solid skeleton as compared to the single-phase model, and makes it possible to extract quantitative values for the stresses of the different constituents, thereby allowing one to form preliminary conclusions about the onset of damage in the solid skeleton. The novelty of the current work is developing a multiphase, large deformation, mixture theory numerical model for high strain-rate loading of soft porous materials. It was discovered that explicit, adaptive time-stepping Runge–Kutta schemes offer high accuracy at relatively low cost when compared to traditional implicit or explicit central difference time-stepping schemes for shock-like loadings. Here, shock viscosity is added to the mixture momentum balance equation to regularize the shock front, and a stabilization term is added to the mixture mass balance equation to stabilize equal order interpolation finite elements for the coupled finite element solution of multiphase materials.

Engineering↗

DOE OSTI2021

Ice, glass, and solid phases in artificial spin systems with quenched disorder

We present a numerical study on a disordered artificial spin-ice system, which interpolates between the long-range ordered square ice and the fully degenerate shakti ice. Starting from the square-ice geometry, disorder is implemented by adding vertical/horizontal magnetic islands to the center of some randomly chosen square plaquettes of the array at different densities. When no island is added, we have ordered square ice. When all square plaquettes have been modified, we obtain shakti ice, which is disordered yet in a topological phase corresponding to the Rys F-model. In between, geometrical frustration due to these additional center spins disrupts the long-range Ising order of square ice, giving rise to a spin-glass regime at low temperatures. The artificial spin system proposed in our work provides an experimental platform to study the interplay between quenched disorder and geometrical frustration.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

NASA NTRS1984

Multisensor satellite data integration for sea surface wind speed and direction determination

Techniques to integrate meteorological data from various satellite sensors to yield a global measure of sea surface wind speed and direction for input to the Navy's operational weather forecast models were investigated. The sensors were launched or will be launched, specifically the GOES visible and infrared imaging sensor, the Nimbus-7 SMMR, and the DMSP SSM/I instrument. An algorithm for the extrapolation to the sea surface of wind directions as derived from successive GOES cloud images was developed. This wind veering algorithm is relatively simple, accounts for the major physical variables, and seems to represent the best solution that can be found with existing data. An algorithm for the interpolation of the scattered observed data to a common geographical grid was implemented. The algorithm is based on a combination of inverse distance weighting and trend surface fitting, and is suited to combing wind data from disparate sources.

Glackin, D. L.↗

NASA NTRSDate not supplied

The Transition of Satellite Observations Assimilated in GEOS to JEDI

The Goddard Earth Observing System (GEOS) is used by NASA’s Global Modeling and Assimilation Office (GMAO) to produce weather, climate, and air quality forecasts and reanalysis datasets. In order to incorporate the Joint Effort for Data assimilation Integration (JEDI) system into GEOS it is necessary to provide a validated set of input observations in JEDI. The GMAO, in collaboration with the Joint Center for Satellite Data Assimilation (JCSDA), is developing the Unified Forward Operator (UFO) in JEDI and adding all the necessary features to replicate the existing capability of the Gridpoint Statistical Interpolation (GSI)–based GEOS atmospheric data assimilations system. GMAO has been adding, validating, and updating procedures to assimilate the vast array of satellite and conventional observations assimilated in GEOS, including the GEOS all-sky microwave radiance assimilation framework to assimilate those observations in the UFO. Robust tests have been conducted to ensure correct configurations of observational data bias correction, quality control, and observation error in UFO and good agreements between UFO and GSI results. Our work on satellite observations will be reported in this presentation.

Jianjun Jin↗

NASA NTRS1988

Numerical simulation of axisymmetric turbulent flow in combustors and diffusors

A method for predicting turbulent flow in combustors and diffusers is developed. The Navier-Stokes equations, incorporating a turbulence kappa-epsilon model equation, were solved in a nonorthogonal curvilinear coordinate system. The solution applied the finite volume method to discretize the differential equations and utilized the SIMPLE algorithm iteratively to solve the differenced equations. A zonal grid method, wherein the flow field was divided into several subsections, was developed. This approach permitted different computational schemes to be used in the various zones. In addition, grid generation was made a more simple task. However, treatment of the zonal boundaries required special handling. Boundary overlap and interpolating techniques were used and an adjustment of the flow variables was required to assure conservation of mass, momentum and energy fluxes. The numerical accuracy was assessed using different finite differencing methods, i.e., hybrid, quadratic upwind and skew upwind, to represent the convection terms. Flows in different geometries of combustors and diffusers were simulated and results compared with experimental data and good agreement was obtained.

Yung, Chain Nan↗

NASA NTRS1994

Kriging in the Shadows: Geostatistical Interpolation for Remote Sensing

It is often useful to estimate obscured or missing remotely sensed data. Traditional interpolation methods, such as nearest-neighbor or bilinear resampling, do not take full advantage of the spatial information in the image. An alternative method, a geostatistical technique known as indicator kriging, is described and demonstrated using a Landsat Thematic Mapper image in southern Chiapas, Mexico. The image was first classified into pasture and nonpasture land cover. For each pixel that was obscured by cloud or cloud shadow, the probability that it was pasture was assigned by the algorithm. An exponential omnidirectional variogram model was used to characterize the spatial continuity of the image for use in the kriging algorithm. Assuming a cutoff probability level of 50%, the error was shown to be 17% with no obvious spatial bias but with some tendency to categorize nonpasture as pasture (overestimation). While this is a promising result, the method's practical application in other missing data problems for remotely sensed images will depend on the amount and spatial pattern of the unobscured pixels and missing pixels and the success of the spatial continuity model used.

Rossi, Richard E.↗

NASA NTRS2014

Applying Motion Constraints Based on Test Data

MSC ADAMS is a simulation software that is used to analyze multibody dynamics. Using user subroutines, it is possible to apply motion constraints to the rigid bodies so that they match the motion profile collected from test data. This presentation describes the process of taking test data and passing it to ADAMS using user subroutines, and uses the Morpheus free-flight 4 test as an example of motion data used for this purpose. Morpheus is the name of a prototype lander vehicle built by NASA that serves as a test bed for various experimental technologies (see backup slides for details) MSC.ADAMS"TM" is used to play back telemetry data (vehicle orientation and position) from each test as the inputs to a 6-DoF general motion constraint (details in backup slides) The MSC.ADAMS"TM" playback simulations allow engineers to examine and analyze flight trajectory as well as observe vehicle motion from any angle and at any playback speed. This facilitates the development of robust and stable control algorithms, increasing reliability and reducing development costs of this developmental engine The simulation also incorporates a 3D model of the artificial hazard field, allowing engineers to visualize and measure performance of the developmental autonomous landing and hazard avoidance technology ADAMS is a multibody dynamics solver. It uses forces, constraints, and mass properties to numerically integrate equations of motion. The ADAMS solver will ask the motion subroutine for position, velocity, and acceleration values at various time steps. Those values must be continuous over the whole time domain. Each degree of freedom in the telemetry data can be examined separately; however, linear interpolation of the telemetry data is invalid, since there will be discontinuities in velocity and acceleration.

Burlone, Michael↗

NASA NTRS1986

Input-output characterization of an ultrasonic testing system by digital signal analysis

Ultrasonic test system input-output characteristics were investigated by directly coupling the transmitting and receiving transducers face to face without a test specimen. Some of the fundamentals of digital signal processing were summarized. Input and output signals were digitized by using a digital oscilloscope, and the digitized data were processed in a microcomputer by using digital signal-processing techniques. The continuous-time test system was modeled as a discrete-time, linear, shift-invariant system. In estimating the unit-sample response and frequency response of the discrete-time system, it was necessary to use digital filtering to remove low-amplitude noise, which interfered with deconvolution calculations. A digital bandpass filter constructed with the assistance of a Blackman window and a rectangular time window were used. Approximations of the impulse response and the frequency response of the continuous-time test system were obtained by linearly interpolating the defining points of the unit-sample response and the frequency response of the discrete-time system. The test system behaved as a linear-phase bandpass filter in the frequency range 0.6 to 2.3 MHz. These frequencies were selected in accordance with the criterion that they were 6 dB below the maximum peak of the amplitude of the frequency response. The output of the system to various inputs was predicted and the results were compared with the corresponding measurements on the system.

Williams, J. H., Jr.↗

NASA NTRS2006

Analyzing Aeroelastic Stability of a Tilt-Rotor Aircraft

Proprotor Aeroelastic Stability Analysis, now at version 4.5 (PASTA 4.5), is a FORTRAN computer program for analyzing the aeroelastic stability of a tiltrotor aircraft in the airplane mode of flight. The program employs a 10-degree- of-freedom (DOF), discrete-coordinate, linear mathematical model of a rotor with three or more blades and its drive system coupled to a 10-DOF modal model of an airframe. The user can select which DOFs are included in the analysis. Quasi-steady strip-theory aerodynamics is employed for the aerodynamic loads on the blades, a quasi-steady representation is employed for the aerodynamic loads acting on the vibrational modes of the airframe, and a stability-derivative approach is used for the aerodynamics associated with the rigid-body DOFs of the airframe. Blade parameters that vary with the blade collective pitch can be obtained by interpolation from a user-defined table. Stability is determined by examining the eigenvalues that are obtained by solving the coupled equations of motions as a matrix eigenvalue problem. Notwithstanding the relative simplicity of its mathematical foundation, PASTA 4.5 and its predecessors have played key roles in a number of engineering investigations over the years.

Kvaternil, Raymond G.↗