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NASA NTRS2013

Vectorized Rebinning Algorithm for Fast Data Down-Sampling

A vectorized rebinning (down-sampling) algorithm, applicable to N-dimensional data sets, has been developed that offers a significant reduction in computer run time when compared to conventional rebinning algorithms. For clarity, a two-dimensional version of the algorithm is discussed to illustrate some specific details of the algorithm content, and using the language of image processing, 2D data will be referred to as "images," and each value in an image as a "pixel." The new approach is fully vectorized, i.e., the down-sampling procedure is done as a single step over all image rows, and then as a single step over all image columns. Data rebinning (or down-sampling) is a procedure that uses a discretely sampled N-dimensional data set to create a representation of the same data, but with fewer discrete samples. Such data down-sampling is fundamental to digital signal processing, e.g., for data compression applications.

Dean, Bruce↗
NASA NTRS1989

Zonal multigrid solution of compressible flow problems on unstructured and adaptive meshes

The simultaneous use of adaptive meshing techniques with a multigrid strategy for solving the 2-D Euler equations in the context of unstructured meshes is studied. To obtain optimal efficiency, methods capable of computing locally improved solutions without recourse to global recalculations are pursued. A method for locally refining an existing unstructured mesh, without regenerating a new global mesh is employed, and the domain is automatically partitioned into refined and unrefined regions. Two multigrid strategies are developed. In the first, time-stepping is performed on a global fine mesh covering the entire domain, and convergence acceleration is achieved through the use of zonal coarse grid accelerator meshes, which lie under the adaptively refined regions of the global fine mesh. Both schemes are shown to produce similar convergence rates to each other, and also with respect to a previously developed global multigrid algorithm, which performs time-stepping throughout the entire domain, on each mesh level. However, the present schemes exhibit higher computational efficiency due to the smaller number of operations on each level.

Mavriplis, Dimitri J.↗
DOE OSTI2025

Quantum Computing Strategy 2026

Quantum computing (QC) is a rapidly maturing technology with the potential for revolutionary impacts on stockpile stewardship science and national security. Recent developments in fault-tolerant architectures have compressed vendor roadmaps, and predictions of a production-ready quantum computer by the mid-2030s are becoming increasingly credible. This strategy provides a roadmap for integrating QC into the Advanced Simulation and Computing (ASC) program by investing in four strategic focus areas: 1. Develop Capabilities in Mission-Relevant Quantum Applications: ASC will prioritize developing quantum-ready applications in mission areas that have shown significant promise for quantum advantage, including simulations of materials in extreme environments, nuclear dynamics, solving linear and nonlinear partial differential equations, and uncertainty quantification. These applications directly support stockpile stewardship science and modernization objectives. 2. Conduct R&D in Algorithms, Software, and Hardware: Sustained research into quantum algorithms, robust software tools, and quantum hardware is essential. ASC will develop efficient quantum algorithms; invest in quantum compilers, debuggers, and performance tools; and explore specialized quantum hardware tailored to NNSA’s unique requirements. 3. Engage with Vendors and Partners: Early and active collaboration with commercial quantum hardware vendors and academic partners is critical. Through testbeds, co-design agreements, and quantum demonstration facilities, ASC will influence hardware design, gain early access to emerging technologies, and ensure that quantum platforms evolve to meet mission needs. 4. Build Knowledge, Experience, and Workforce: Expanding and upskilling the quantum-trained workforce is essential to long-term success. This includes hiring, internal training, university outreach, and postdoctoral support to ensure ASC maintains the expertise required to operate, program, and integrate quantum systems as they become available. While quantum computing will never replace classical computing, it has the potential to solve certain problems with speed and accuracy that would be unachievable using any conceivable classical high-performance computing (HPC) system. By investing strategically in QC, ASC will help propel the emergent QC industry, maintain U.S. technological leadership, ensure mission readiness, and position itself to rapidly adopt quantum technologies as they mature.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

A FFT-based mesoscale continuum dislocation mechanics with defect energy: Applications to composites and polycrystals

A crystal plasticity elastoviscoplastic FFT (fast Fourier transform) formulation with a mesoscale continuum field dislocation mechanics model is presented, which incorporates a defect energy density that depends on GND densities and an associated material length scale. This allows to thermodynamically derive internal length scale dependent intra-crystalline backstress and Peach–Koehler force acting on GND densities. The model considers GND density evolution through a filtered numerical spectral approach, which is coupled with stress equilibrium through the elastoviscoplastic FFT algorithm. The discrete Fourier transform (DFT) method together with finite difference (FD) schemes is applied to solve both the backstress tensor and the Fourier–Green operator. Numerical results are first reported for two-phase laminate composites with plastic single crystal channels and elastic precipitates for shear loadings. Channel size effects are simulated and analyzed on the overall and local hardening behaviors during monotonous loadings. In addition, the evolutions of GND densities and the role of their associated backstress on size effects are examined during reversible shear loading. In a second part, the role of the defect energy internal length scale on polycrystal’s hardening during tension–compression is discussed. The results are compared to those obtained using FFT-based continuum field dislocation mechanics without defect energy.

36 MATERIALS SCIENCE↗
DOE OSTI2023

A robust estimator of mutual information for deep learning interpretability

Abstract We develop the use of mutual information (MI), a well-established metric in information theory, to interpret the inner workings of deep learning (DL) models. To accurately estimate MI from a finite number of samples, we present GMM-MI (pronounced ‘Jimmie’), an algorithm based on Gaussian mixture models that can be applied to both discrete and continuous settings. GMM-MI is computationally efficient, robust to the choice of hyperparameters and provides the uncertainty on the MI estimate due to the finite sample size. We extensively validate GMM-MI on toy data for which the ground truth MI is known, comparing its performance against established MI estimators. We then demonstrate the use of our MI estimator in the context of representation learning, working with synthetic data and physical datasets describing highly non-linear processes. We train DL models to encode high-dimensional data within a meaningful compressed (latent) representation, and use GMM-MI to quantify both the level of disentanglement between the latent variables, and their association with relevant physical quantities, thus unlocking the interpretability of the latent representation. We make GMM-MI publicly available in this GitHub repository.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
NASA NTRS2017

Shallow Lunar Seismic Activity and the Current Stress State of the Moon

A vast, global network of more than 3200 lobate thrust fault scarps has been revealed in high resolution Lunar Reconnaissance Orbiter Camera (LROC) images. The fault scarps are very young, less than 50 Ma, based on their small scale and crisp appearance, crosscutting relations with small-diameter impact craters, and rates of infilling of associated small, shallow graben and may be actively forming today. The population of young thrust fault scarps provides a window into the recent stress state of the Moon and offers insight into the origin of global lunar stresses. The distribution of orientations of the fault scarps is non-random, inconsistent with isotropic stresses from late-stage global contraction as the sole source of stress. Modeling shows that tidal stresses contribute significantly to the current stress state of the lunar crust. Tidal stresses (orbital recession and diurnal tides) superimposed on stresses from global contraction result in non-isotropic compressional stress and may produce thrust faults consistent with lobate scarp orientations. At any particular point on the lunar surface, peak compressive stress will be reached at a certain time in the diurnal cycle. Coseismic slip events on currently active thrust faults are expected to be triggered when peak stresses are reached. Analysis of the timing of the 28 the shallow moonquakes recorded by the Apollo seismic network shows that 19 indeed occur when the Moon is closer to apogee, while only 9 shallow events occur when the Moon is closer to perigee. Here we report efforts to refine the model for the current stress state of the Moon by investigating the contribution of polar wander. Progress on relocating the epicentral locations of the shallow moonquakes using an algorithm designed for sparse networks is also reported.

structure↗
DOE OSTI2016

A parallel adaptive numerical method with generalized curvilinear coordinate transformation for compressible Navier–Stokes equations

A fourth-order finite-volume method for solving the Navier–Stokes equations on a mapped grid with adaptive mesh refinement is proposed, implemented, and demonstrated for the prediction of unsteady compressible viscous flows. The method employs fourth-order quadrature rules for evaluating face-averaged fluxes. Our approach is freestream preserving, guaranteed by the way of computing the averages of the metric terms on the faces of cells. The standard Runge–Kutta marching method is used for time discretization. Solutions of a smooth flow are obtained in order to verify that the method is formally fourth-order accurate when applying the nonlinear viscous operators on mapped grids. Solutions of a shock tube problem are obtained to demonstrate the effectiveness of adaptive mesh refinement in resolving discontinuities. A Mach reflection problem is solved to demonstrate the mapped algorithm on a non-rectangular physical domain. The simulation is compared against experimental results. Future work will consider mapped multiblock grids for practical engineering geometries.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Reconstructing 3D asymmetries in laser-direct-drive implosions on OMEGA

Three-dimensional reconstruction algorithms have been developed which determine the hot-spot velocity, hot-spot apparent ion temperature distribution, and fuel areal density distribution present in laser-direct-drive inertial con finement fusion implosions on the OMEGA laser. These reconstructions rely on multiple independent measurements of the neutron energy spectrum emitted from the fusing plasma. Measurements of the neutron energy spectrum on OMEGA are made using a suite of quasi-orthogonal neutron time-of-flight detectors and a magnetic recoil spectrometer. These spectrometers are positioned strategically around the OMEGA target chamber to provide unique 3-D measurements of the conditions of the fusing hot spot and compressed fuel near peak compression. Here, the uncertainties involved in these 3-D reconstructions are discussed and are used to identify a new nTOF diagnostic line of sight which when built will reduce the uncertainty in the hot-spot apparent ion temperature distribution from 0.7 to < 0.4 keV.

47 OTHER INSTRUMENTATION↗
DOE OSTI2021

Reconstructing 3-D Asymmetries in Laser-Direct-Drive Implosions on OMEGA

Three-dimensional reconstruction algorithms have been developed which determine the hot-spot velocity, hot-spot apparent ion temperature distribution, and fuel areal-density distribution present in laser-direct- drive inertial confinement fusion implosions on the OMEGA laser. These reconstructions rely on multiple independent measurements of the neutron energy spectrum emitted from the fusing plasma. Measurements of the neutron energy spectrum on OMEGA are made using a suite of quasi-orthogonal neutron time-of-flight detectors and a magnetic recoil spectrometer. These spectrometers are positioned strategically around the OMEGA target chamber to provide unique 3-D measurements of the conditions of the fusing hot spot and compressed fuel near peak compression. The uncertainties involved in these 3-D reconstructions are discussed and are used to identify a new nTOF diagnostic line of sight which when built will reduce the uncertainty in the hot-spot apparent ion temperature distribution from 700 to <400 eV.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2017

MAESTRO, CASTRO, and SEDONA -- Petascale Codes for Astrophysical Applications

Performing high-resolution, high-fidelity, three-dimensional simulations of Type Ia supernovae (SNe Ia) requires not only algorithms that accurately represent the correct physics, but also codes that effectively harness the resources of the most powerful supercomputers. We are developing a suite of codes that provide the capability to perform end-to-end simulations of SNe Ia, from the early convective phase leading up to ignition to the explosion phase in which deflagration/detonation waves explode the star to the computation of the light curves resulting from the explosion. In this paper we discuss these codes with an emphasis on the techniques needed to scale them to petascale architectures. We also demonstrate our ability to map data from a low Mach number formulation to a compressible solver.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

A high-order discontinuous Galerkin method with unstructured space–time meshes for two-dimensional compressible flows on domains with large deformations

We introduce a high-order accurate space-time discontinuous Galerkin method for solving two-dimensional compressible flow problems on fully unstructured space-time meshes. The discretization is based on a nodal formulation, with appropriate numerical fluxes for the first and the second-order terms, respectively. The scheme is implicit, and we solve the resulting non-linear systems using a parallel Newton-Krylov solver. The meshes are produced by a mesh moving technique with element connectivity updates, and the corresponding space-time elements are produced directly based on these local operations. To obtain globally conforming tetrahedral meshes, we first derive the required conditions on a prism boundary mesh to allow for a valid local triangulation. Next, we present an efficient algorithm for finding a global mesh that satisfies these conditions. We additionally show how to add and remove mesh nodes, again using local constructs for the space-time mesh. Our approach is demonstrated on a number of test problems, showing the high-order accuracy for model problems, and the ability to solve flow problems on domains with complex large deformations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

End-to-end deep learning pipeline for real-time Bragg peak segmentation: from training to large-scale deployment

X-ray crystallography reconstruction, which transforms discrete X-ray diffraction patterns into three-dimensional molecular structures, relies critically on accurate Bragg peak finding for structure determination. As X-ray free electron laser (XFEL) facilities advance toward MHz data rates (1 million images per second), traditional peak finding algorithms that require manual parameter tuning or exhaustive grid searches across multiple experiments become increasingly impractical. While deep learning approaches offer promising solutions, their deployment in high-throughput environments presents significant challenges in automated dataset labeling, model scalability, edge deployment efficiency, and distributed inference capabilities. We present an end-to-end deep learning pipeline with three key components: (1) a data engine that combines traditional algorithms with our peak matching algorithm to generate high-quality training data at scale, (2) a modular architecture that scales from a few million to hundreds of million parameters, enabling us to train large expert-level models offline while deploying smaller, distilled models at the edge, and (3) a decoupled producer-consumer architecture that separates specialized data source layer from model inference, enabling flexible deployment across diverse computing environments. Using this integrated approach, our pipeline achieves accuracy comparable to traditional methods tuned by human experts while eliminating the need for experiment-specific parameter tuning. Although current throughput requires optimization for MHz facilities, our system's scalable architecture and demonstrated model compression capabilities provide a foundation for future high-throughput XFEL deployments.

Wang, Cong↗
NASA NTRS1999

Design Optimization of Stiffened Panels with Postbuckling Constraints

The funding provided by the grant is used to complete the final stages of the development of a geometrically nonlinear analysis and design capability for the static response of compressively loaded prismatic plate structures. The analysis is based on the nonlinear finite strip method and is applicable for structures, such as stiffened panels or box columns, that can be modeled as assemblages of finite length plate strips. In an effort to reduce the computational cost of the nonlinear finite strip method, thus making it suitable for use in the design optimization environment, reduced basis techniques as described in various references by Noor are used in conjunction with the finite strip method. In addition, an efficient scheme for tracing the nonlinear equilibrium paths through highly nonlinear response curves was implemented. The new scheme, which is referred to as the normal flow algorithm, is based on homotopy methods, and is capable of negotiating highly nonlinear limit point instabilities with a reduced computational cost compared to the popular Ricks/Wempner and Chrisfield algorithms.

Guerdal, Zafer↗
DOE OSTI2015

Using compressive sensing to recover images from PET scanners with partial detector rings

Purpose: Most positron emission tomography/computed tomography (PET/CT) scanners consist of tightly packed discrete detector rings to improve scanner efficiency. The authors’ aim was to use compressive sensing (CS) techniques in PET imaging to investigate the possibility of decreasing the number of detector elements per ring (introducing gaps) while maintaining image quality. Methods: A CS model based on a combination of gradient magnitude and wavelet domains (wavelet-TV) was developed to recover missing observations in PET data acquisition. The model was designed to minimize the total variation (TV) and L1-norm of wavelet coefficients while constrained by the partially observed data. The CS model also incorporated a Poisson noise term that modeled the observed noise while suppressing its contribution by penalizing the Poisson log likelihood function. Three experiments were performed to evaluate the proposed CS recovery algorithm: a simulation study, a phantom study, and six patient studies. The simulation dataset comprised six disks of various sizes in a uniform background with an activity concentration of 5:1. The simulated image was multiplied by the system matrix to obtain the corresponding sinogram and then Poisson noise was added. The resultant sinogram was masked to create the effect of partial detector removal and then the proposed CS algorithm was applied to recover the missing PET data. In addition, different levels of noise were simulated to assess the performance of the proposed algorithm. For the phantom study, an IEC phantom with six internal spheres each filled with F-18 at an activity-to-background ratio of 10:1 was used. The phantom was imaged twice on a RX PET/CT scanner: once with all detectors operational (baseline) and once with four detector blocks (11%) turned off at each of 0 °, 90 °, 180 °, and 270° (partially sampled). The partially acquired sinograms were then recovered using the proposed algorithm. For the third test, PET images from six patient studies were investigated using the same strategy of the phantom study. The recovered images using WTV and TV as well as the partially sampled images from all three experiments were then compared with the fully sampled images (the baseline). Comparisons were done by calculating the mean error (%bias), root mean square error (RMSE), contrast recovery (CR), and SNR of activity concentration in regions of interest drawn in the background as well as the disks, spheres, and lesions. Results: For the simulation study, the mean error, RMSE, and CR for the WTV (TV) recovered images were 0.26% (0.48%), 2.6% (2.9%), 97% (96%), respectively, when compared to baseline. For the partially sampled images, these results were 22.5%, 45.9%, and 64%, respectively. For the simulation study, the average SNR for the baseline was 41.7 while for WTV (TV), recovered image was 44.2 (44.0). The phantom study showed similar trends with 5.4% (18.2%), 15.6% (18.8%), and 78% (60%), respectively, for the WTV (TV) images and 33%, 34.3%, and 69% for the partially sampled images. For the phantom study, the average SNR for the baseline was 14.7 while for WTV (TV) recovered image was 13.7 (11.9). Finally, the average of these values for the six patient studies for the WTV-recovered, TV, and partially sampled images was 1%, 7.2%, 92% and 1.3%, 15.1%, 87%, and 27%, 25.8%, 45%, respectively. Conclusions: CS with WTV is capable of recovering PET images with good quantitative accuracy from partially sampled data. Such an approach can be used to potentially reduce the cost of scanners while maintaining good image quality.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1989

Embedded function methods for compressible high speed turbulent flow

Fundamental issues relating to compressible turbulent flow are addressed. The focus has been on developing methods and testing concepts for attached flows rather than trying to force a conventional law of the wall into a zone of backflow. Although the dynamics of the near-wall flow in an attached turbulent boundary layer are relatively well documented, the dynamical features of a zone of reversed turbulent flow are not, nor are they well understood. Incompressibility introduces effects and issues that have been dealt with only marginally in the literature, therefore, the present work has been focussed on attached high-speed flows. The wall function method has been extended up through the supersonic to hypersonic speeds. Algorithms have been successfully introduced into the code that calculates the flow all the way to the wall, and testing is being carried out for progressively more complex flow situations.

Walker, J. D. A.↗
DOE OSTI2025

Attribution of heterogeneous stress distributions in low-grain polycrystals under conditions leading to damage

In high-purity polycrystalline metallic materials, voids tend to favor grain boundaries as nucleation sites due to the elevated stress states produced by granular interactions and the weakened grain boundary from the relative atomic disorder. To quantify the key factors of this elevated stress state, simple compression of a small multi-grain cylinder of body-centered cubic tantalum was simulated using a single crystal plasticity model that incorporates non-Schmid effects. Four increasingly complex synthetic microstructures were created to tractably incorporate grain boundary interactions, and a statistically significant number of combinations were performed by varying the initial crystallographic orientations of the microstructure. Most of these simulations produce the maximum von Mises stress on a grain boundary and less frequently at the multi-grain junctions. To build a statistical model for the maximum von Mises stress at the grain boundary, physically based features that could contribute to the elevated stress state were selected. Then, a learning algorithm based on information theory was used to identify which of these features contributed the most information to the data set. The identified features include a grain’s propensity to accommodate both elastic and plastic deformations and their directional components. The misalignment of the direction of each grain’s mechanical response was found to be strongly correlated to the magnitude of the stress near the grain boundary. For all of the synthetic microstructures, the statistical models produce a residual distribution that is nearly Gaussian with a variance of, at most, 10% of the prior distribution. The successful performance of the statistical model implies the correct identification of the physical features that cause severe stress localization in polycrystalline materials. The statistical models constructed here can be used to formulate a physically motivated void nucleation model which is sensitive to a microstructure’s propensity to produce elevated stress states. As a result, these statistical models also enable the design of material microstructures, in which the crystallographic orientation is chosen to resist void nucleation.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Advances in Mixed Precision Algorithms: 2021 Edition

Over the last year, the ECP xSDK-multiprecision effort has made tremendous progress in developing and deploying new mixed precision technology and customizing the algorithms for the hardware deployed in the ECP flagship supercomputers. The effort also has succeeded in creating a cross-laboratory community of scientists interested in mixed precision technology and now working together in deploying this technology for ECP applications. In this report, we highlight some of the most promising and impactful achievements of the last year. Among the highlights we present are: Mixed precision IR using a dense LU factorization and achieving a 1.8× speedup on Spock; results and strategies for mixed precision IR using a sparse LU factorization; a mixed precision eigenvalue solver; Mixed Precision GMRES-IR being deployed in Trilinos, and achieving a speedup of 1.4× over standard GMRES; compressed Basis (CB) GMRES being deployed in Ginkgo and achieving an average 1.4× speedup over standard GMRES; preparing hypre for mixed precision execution; mixed precision sparse approximate inverse preconditioners achieving an average speedup of 1.2×; and detailed description of the memory accessor separating the arithmetic precision from the memory precision, and enabling memory-bound low precision BLAS 1/2 operations to increase the accuracy by using high precision in the computations without degrading the performance. We emphasize that many of the highlights presented here have also been submitted to peer-reviewed journals or established conferences, and are under peer-review or have already been published.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Advances in Mixed Precision Algorithms: 2021 Edition

Over the last year, the ECP xSDK-multiprecision effort has made tremendous progress in developing and deploying new mixed precision technology and customizing the algorithms for the hardware deployed in the ECP flagship supercomputers. The effort also has succeeded in creating a cross-laboratory community of scientists interested in mixed precision technology and now working together in deploying this technology for ECP applications. In this report, we highlight some of the most promising and impactful achievements of the last year. Among the highlights we present are • Mixed precision IR using a dense LU factorization and achieving a 1.8× speedup on Spock; • Results and strategies for mixed precision IR using a sparse LU factorization; • A mixed precision eigenvalue solver; • Mixed Precision GMRES-IR being deployed in Trilinos, and achieving a speedup of 1.4× over standard GMRES; • Compressed Basis (CB) GMRES being deployed in Ginkgo and achieving an average 1.4× speedup over standard GMRES; • Preparing hypre for mixed precision execution; • Mixed precision sparse approximate inverse preconditioners achieving an average speedup of 1.2×; • Detailed description of the memory accessor separating the arithmetic precision from the memory precision, and enabling memory-bound low precision BLAS 1/2 operations to increase the accuracy by using high precision in the computations without degrading the performance. We emphasize that many of the highlights presented here have also been submitted to peer-reviewed journals or established conferences, and are under peer-review or have already been published.

97 MATHEMATICS AND COMPUTING↗