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Results for “computational efficiency”

Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 505 records · Page 28
All sourcesNASA NTRSDOE OSTI
DOE OSTI2026

pyDiSCaMB : enabling the use of multipolar scattering factors in Phenix

Multipolar scattering models, such as the transferable aspherical atom model, account for atomic chemical interactions and provide a more accurate representation of experimental data. However, the simpler independent atom model (IAM), which assumes non-interacting atoms, is the only model available in the most widely used macromolecular refinement programs. This is primarily because IAM offers a hard-to-beat combination of computational efficiency and modelling power at typical macromolecular resolutions. By contrast, more accurate multipolar modelling has historically been limited due to its computational cost and the absence of an interface between software capable of calculating structure factors and gradients based on multipolar models and software designed for macromolecular refinement. This work introduces pyDiSCaMB , a Python software package designed to integrate between the computational crystallography toolbox ( cctbx ) and the quantum crystallography library DiSCaMB ( Densities in Structural Chemistry and Molecular Biology ), thus enabling multipolar scattering models in Phenix 's toolkit. The implementation, features and capabilities of pyDiSCaMB are presented, the runtimes for the calculation of structure factor and target gradients with respect to atomic parameters are explored, and Fourier images of electrostatic potential, electron density and deformation maps are computed as illustrative examples. The pyDiSCaMB library will make multipolar modelling widely available to the structural biology community, potentially transforming refinement and model-building for both crystallography and cryogenic electron microscopy (cryoEM).

MATTS data bank↗
DOE OSTI2024

E3SM: Improved Climate Prediction with Exascale Capability

The Energy Exascale Earth System Model (E3SM) project is an ongoing, state-of-the-science earth system modeling, simulation, and prediction effort that optimizes Department of Energy (DOE) computing resources to meet the science needs of the nation and the agency’s mission objectives. Climate simulation has become a proven tool for identifying and quantifying the impacts of climate change, but even greater accuracy is required at all levels to improve forecast precision. Understanding the impact of climate change on global and regional water cycles is one of the highest priorities and most difficult challenges in climate change prediction. As part of a subproject of DOE’s Exascale Computing Project, a multidisciplinary team including geophysical and computational scientists developed a multiscale modeling framework (MMF) to refine cloud representation in E3SM climate simulation on GPU accelerated supercomputers, making higher resolution, more computationally efficient predictions possible.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2025

Implications of reduced-complexity aerosol thermodynamics on organic aerosol mass concentration and composition over North America

Atmospheric organic aerosol (OA) mass concentrations can be affected by water uptake through its impact on the gas–particle partitioning of semi-volatile compounds. Current chemical transport models (CTMs) neglect this process. We have implemented the Binary Activity Thermodynamics model coupled to a volatility basis set partitioning scheme in the GEOS-Chem CTM, providing an efficient reduced-complexity OA model that predicts relative-humidity-dependent mixing and partitioning thermodynamics, while limiting the impact on computational efficiency. We provide a quantitative assessment of this water-sensitive OA treatment, focusing on a subdomain over North America. The updated OA scheme predicts a spatiotemporal mean enhancement in surface-level OA mass concentration of 145 % for January 2019 and 76 % for July 2019 compared to GEOS-Chem's most advanced OA scheme. The temporal mean surface-level OA organic mass concentration can increase by up to ∼590 % for January 2019 and ∼280 % for July 2019, with the greatest enhancements occurring over the ocean. The updated OA scheme also quantifies the OA-associated water content. The simulations show how different OA precursors and related OA surrogates contribute and respond to water uptake, including that due to changes in temperature and relative humidity over the diurnal cycle in selected winter and summer months. These results are independent of future CTM improvements involving updates to chemical reaction schemes and emission inventories. Our water-sensitive OA scheme allows for a better representation of the seasonal and regional variations in OA mass concentration in CTMs.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS1992

Computer code for preliminary sizing analysis of axial-flow turbines

This mean diameter flow analysis uses a stage average velocity diagram as the basis for the computational efficiency. Input design requirements include power or pressure ratio, flow rate, temperature, pressure, and rotative speed. Turbine designs are generated for any specified number of stages and for any of three types of velocity diagrams (symmetrical, zero exit swirl, or impulse) or for any specified stage swirl split. Exit turning vanes can be included in the design. The program output includes inlet and exit annulus dimensions, exit temperature and pressure, total and static efficiencies, flow angles, and last stage absolute and relative Mach numbers. An analysis is presented along with a description of the computer program input and output with sample cases. The analysis and code presented herein are modifications of those described in NASA-TN-D-6702. These modifications improve modeling rigor and extend code applicability.

Glassman, Arthur J.↗
NASA NTRS1993

Sensitivity derivatives for advanced CFD algorithm and viscous modelling parameters via automatic differentiation

The computational technique of automatic differentiation (AD) is applied to a three-dimensional thin-layer Navier-Stokes multigrid flow solver to assess the feasibility and computational impact of obtaining exact sensitivity derivatives typical of those needed for sensitivity analyses. Calculations are performed for an ONERA M6 wing in transonic flow with both the Baldwin-Lomax and Johnson-King turbulence models. The wing lift, drag, and pitching moment coefficients are differentiated with respect to two different groups of input parameters. The first group consists of the second- and fourth-order damping coefficients of the computational algorithm, whereas the second group consists of two parameters in the viscous turbulent flow physics modelling. Results obtained via AD are compared, for both accuracy and computational efficiency with the results obtained with divided differences (DD). The AD results are accurate, extremely simple to obtain, and show significant computational advantage over those obtained by DD for some cases.

Green, Lawrence L.↗
NASA NTRS1993

Computational Controls Workstation: Algorithms and hardware

The Computational Controls Workstation provides an integrated environment for the modeling, simulation, and analysis of Space Station dynamics and control. Using highly efficient computational algorithms combined with a fast parallel processing architecture, the workstation makes real-time simulation of flexible body models of the Space Station possible. A consistent, user-friendly interface and state-of-the-art post-processing options are combined with powerful analysis tools and model databases to provide users with a complete environment for Space Station dynamics and control analysis. The software tools available include a solid modeler, graphical data entry tool, O(n) algorithm-based multi-flexible body simulation, and 2D/3D post-processors. This paper describes the architecture of the workstation while a companion paper describes performance and user perspectives.

Venugopal, R.↗
NASA NTRS1994

A comparative study of serial and parallel aeroelastic computations of wings

A procedure for computing the aeroelasticity of wings on parallel multiple-instruction, multiple-data (MIMD) computers is presented. In this procedure, fluids are modeled using Euler equations, and structures are modeled using modal or finite element equations. The procedure is designed in such a way that each discipline can be developed and maintained independently by using a domain decomposition approach. In the present parallel procedure, each computational domain is scalable. A parallel integration scheme is used to compute aeroelastic responses by solving fluid and structural equations concurrently. The computational efficiency issues of parallel integration of both fluid and structural equations are investigated in detail. This approach, which reduces the total computational time by a factor of almost 2, is demonstrated for a typical aeroelastic wing by using various numbers of processors on the Intel iPSC/860.

Byun, Chansup↗
NASA NTRS2013

Simulation of Detecting Damage in Composite Stiffened Panel Using Lamb Waves

Lamb wave damage detection in a composite stiffened panel is simulated by performing explicit transient dynamic finite element analyses and using signal imaging techniques. This virtual test process does not need to use real structures, actuators/sensors, or laboratory equipment. Quasi-isotropic laminates are used for the stiffened panels. Two types of damage are studied. One type is a damage in the skin bay and the other type is a debond between the stiffener flange and the skin. Innovative approaches for identifying the damage location and imaging the damage were developed. The damage location is identified by finding the intersection of the damage locus and the path of the time reversal wave packet re-emitted from the sensor nodes. The damage locus is a circle that envelops the potential damage locations. Its center is at the actuator location and its radius is computed by multiplying the group velocity by the time of flight to damage. To create a damage image for estimating the size of damage, a group of nodes in the neighborhood of the damage location is identified for applying an image condition. The image condition, computed at a finite element node, is the zero-lag cross-correlation (ZLCC) of the time-reversed incident wave signal and the time reversal wave signal from the sensor nodes. This damage imaging process is computationally efficient since only the ZLCC values of a small amount of nodes in the neighborhood of the identified damage location are computed instead of those of the full model.

Wang, John T.↗
NASA NTRS1991

A parallel-vector Lanczos eigen-solver for structural vibration problems

The Lanczos algorithm for the solution of generalized eigen-problem has been receiving a lot of attention in recent years due to its computational efficiency. The focus of this paper is to develop a Lanczos algorithm which can exploit both the parallel and vector capabilities provided by modern high-performance computers. A partial restoring orthogonality scheme is also developed and incorporated into the basic Lanczos algorithm. The numerical performance in terms of accuracy and efficiency of the proposed parallel-vector Lanczos algorithm is demonstrated by solving for the frequencies and mode shapes of structural problems on multiprocessor supercomputers.

Qin, Jiangning↗
DOE OSTI2025

Linear Solver for Electromagnetic Simulation of General Distribution Feeders

High-fidelity electromagnetic transient (EMT) modeling is required for accurate simulation and analysis of power system dynamics in modern distribution feeders. However, the high-fidelity of EMT models often leads to significant computational challenges, particularly in terms of computational resources and simulation time. This paper investigates the development and application of a detailed EMT model for general distribution feeders, with a focus on improving computational efficiency. A direct linear solver is proposed for a bordered block diagonal (BBD) matrix structure commonly encountered in a EMT model of distribution feeders. The solver integrates the Schur complement method with the block tridiagonal matrix algorithm to enhance the computational performance. The proposed solver is validated using the primary feeder of the IEEE 342-node test system, demonstrating its accuracy and efficiency in EMT simulations. Furthermore, the solver’s performance is benchmarked against MATLAB’s built-in linear solvers, showing significant improvements in computation time while maintaining high fidelity and accuracy in simulation results.

Choi, Jongchan [ORNL] (ORCID:000000025952455X)↗
NASA NTRS1987

A diagonal implicit multigrid algorithm for the Euler equations

A multigrid implementation of the Alternating Direction Implicit algorithm has been developed to solve the Euler equations of inviscid, compressible flow. The equations are approximated using a finite-volume spatial approximation with added dissipation provided by an adaptive blend of second and fourth differences. For computational efficiency, the equations are diagonalized by a local similariity transformation so that only a decoupled system of scalar pentadiagonal systems need be solved along each line. Results are computed for transonic flows past airfoils and include pressure distributions to verify the accuracy of the basic scheme and convergence histories to demonstrate the efficiency of the method.

Caughey, David A.↗
DOE OSTI2025

Performance Impact and Trade-Offs for Tuning Key Architectural Parameters on CPU+GPU Systems

In this work, we performed an initial design space exploration of an accelerated processing unit (APU)—a hybrid CPU+GPU architecture that integrates both compute units (CUs) and memory into a unified system. This integration aims to reduce data movement, enhance memory locality, and improve energy efficiency by enabling the CPU and GPU to share memory directly. This effort focused on the interplay of key design components—cache line size, the number of CUs, and main memory technology—and the trade-offs of each configuration were analyzed. This paper highlights the various configurations’ impact on memory accesses, data reuse, and power utilization. The results provide valuable insights that can be leveraged to optimize APU architectures for high-performance and energy-efficient computing and thus create a balanced architecture. This optimization can be achieved by adopting dynamic cache management, runtime CU scaling, and advanced memory integration, highlighting the potential of APUs to address critical challenges in compute, data movement, and memory power consumption.

Asifuzzaman, Kazi [ORNL] (ORCID:0000000240044791)↗
NASA NTRS1996

Development and Demonstration of an Ada Test Generation System

In this project we have built a prototype system that performs Feasible Path Analysis on Ada programs: given a description of a set of control flow paths through a procedure, and a predicate at a program point feasible path analysis determines if there is input data which causes execution to flow down some path in the collection reaching the point so that tile predicate is true. Feasible path analysis can be applied to program testing, program slicing, array bounds checking, and other forms of anomaly checking. FPA is central to most applications of program analysis. But, because this problem is formally unsolvable, syntactic-based approximations are used in its place. For example, in dead-code analysis the problem is to determine if there are any input values which cause execution to reach a specified program point. Instead an approximation to this problem is computed: determine whether there is a control flow path from the start of the program to the point. This syntactic approximation is efficiently computable and conservative: if there is no such path the program point is clearly unreachable, but if there is such a path, the analysis is inconclusive, and the code is assumed to be live. Such conservative analysis too often yields unsatisfactory results because the approximation is too weak. As another example, consider data flow analysis. A du-pair is a pair of program points such that the first point is a definition of a variable and the second point a use and for which there exists a definition-free path from the definition to the use. The sharper, semantic definition of a du-pair requires that there be a feasible definition-free path from the definition to the use. A compiler using du-pairs for detecting dead variables may miss optimizations by not considering feasibility. Similarly, a program analyzer computing program slices to merge parallel versions may report conflicts where none exist. In the context of software testing, feasibility analysis plays an important role in identifying testing requirements which are infeasible. This is especially true for data flow testing and modified condition/decision coverage. Our system uses in an essential way symbolic analysis and theorem proving technology, and we believe this work represents one of the few successful uses of a theorem prover working in a completely automatic fashion to solve a problem of practical interest. We believe this work anticipates an important trend away from purely syntactic-based methods for program analysis to semantic methods based on symbolic processing and inference technology. Other results demonstrating the practical use of automatic inference is being reported in hardware verification, although there are significant differences between the hardware work and ours. However, what is common and important is that general purpose theorem provers are being integrated with more special-purpose decision procedures to solve problems in analysis and verification. We are pursuina commercial opportunities for this work, and will use and extend the work in other projects we are engaged in. Ultimately we would like to rework the system to analyze C, C++, or Java as a key step toward commercialization.

Source record↗
NASA NTRS2017

Invariant Imbedded T-Matrix Method for Axial Symmetric Hydrometeors with Extreme Aspect Ratios

The single-scattering properties (SSPs) of hydrometeors are the fundamental quantities for physics-based precipitation retrievals. Thus, efficient computation of their electromagnetic scattering is of great value. Whereas the semi-analytical T-Matrix methods are likely the most efficient for nonspherical hydrometeors with axial symmetry, they are not suitable for arbitrarily shaped hydrometeors absent of any significant symmetry, for which volume integral methods such as those based on Discrete Dipole Approximation (DDA) are required. Currently the two leading T-matrix methods are the Extended Boundary Condition Method (EBCM) and the Invariant Imbedding T-matrix Method incorporating Lorentz-Mie Separation of Variables (IITM+SOV). EBCM is known to outperform IITM+SOV for hydrometeors with modest aspect ratios. However, in cases when aspect ratios become extreme, such as needle-like particles with large height to diameter values, EBCM fails to converge. Such hydrometeors with extreme aspect ratios are known to be present in solid precipitation and their SSPs are required to model the radiative responses accurately. In these cases, IITM+SOV is shown to converge. An efficient, parallelized C++ implementation for both EBCM and IITM+SOV has been developed to conduct a performance comparison between EBCM, IITM+SOV, and DDSCAT (a popular implementation of DDA). We present the comparison results and discuss details. Our intent is to release the combined ECBM IITM+SOV software to the community under an open source license.

Pelissier, Craig↗
NASA NTRS1995

An Improved Ionospheric Correction Method for Wide-Area Augmentation Systems

A powerful approach for generating ionospheric corrections in wide area differential GPS applications has been developed, that can be applied to the Federal Aviation Administration's Wide Area Augmentation System (WAAS). This approach has been used to support ionospheric calibration for NASA's Deep Space Network and will be supporting real-time operations for global ionospheric specification and, possibly, single-frequency satellite altimeter calibration. It is a real-time, grid-based technique relying on a computationally efficient Kalman-type filter to produce accurate, smoothly varying ionospheric correction maps over the coverage area. Formal error maps are also computed, providing vertical delay errors over the WAAS grid, which are useful in integrity monitoring. This solution to the ionospheric correction problem is self-calibrating, since GPS transmitter inter-frequency biases are obtained as a by-product of the mapping procedure. This contrasts with other techniques in which bias values must be provided from some additional source.

Wide-Area↗
DOE OSTI2024

Qutrit Circuits and Algebraic Relations: A Pathway to Efficient Spin-1 Hamiltonian Simulation

Quantum information processing has witnessed significant advancements through the application of qubit- based techniques within universal gate sets. Recently, exploration beyond the qubit paradigm to d-dimensional quantum units or qudits has opened new avenues for improving computational efficiency. This paper delves into the qudit-based approach, particularly addressing the challenges presented in the high-fidelity implementation of qudit-based circuits due to increased complexity. As an innovative approach towards enhancing qudit circuit fidelity, we explore algebraic relations, such as the Yang-Baxter-like turnover equation, which may enable circuit compression and optimization. The paper introduces the turnover relation for the three-qutrit time propagator and its potential use in reducing circuit depth. We further investigate whether this relation can be generalized for higher-dimensional quantum circuits, including a focused study on the one-dimensional spin-1 Heisenberg model. Our paper outlines both rigorous and numerically efficient approaches to potentially achieve this generalization, providing a foundation for further explorations in the field of qudit-based quantum computing.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗
NASA NTRS1990

Unsteady transonic Navier-Stokes computations for an oscillating wing using single and multiple zones

Modern jet transports and maneuvering tactical fighters operating in the transonic regime often give rise to time-dependent fluid physics that interact with flexible structural components, e.g., vortical flow, shocks, and separation. Efficient computational fluid dynamic (CFD) methods are required to study such computationally intensive problems. In this work a numerical method is presented to address this problem. Time-dependent, compressible, Navier-Stokes equations are used to simulate unsteady transonic flow about a three-dimensional rigid wing undergoing a forced periodic motion in angle of attack. An efficient, implicit, diagonal algorithm is utilized because of its low operation count per time step compared to other methods that solve systems of block matrix equations. The formal time accuracy is addressed theoretically and demonstrated numerically by comparison of computational results with experimental data. A zonal grid approach, capable of treating complex geometries, is presented and its time accuracy is demonstrated by comparing a zonal computation with a single grid computation and experimental data.

Chaderjian, Neal M.↗
NASA NTRS2001

Transonic Drag Prediction Using an Unstructured Multigrid Solver

This paper summarizes the results obtained with the NSU-3D unstructured multigrid solver for the AIAA Drag Prediction Workshop held in Anaheim, CA, June 2001. The test case for the workshop consists of a wing-body configuration at transonic flow conditions. Flow analyses for a complete test matrix of lift coefficient values and Mach numbers at a constant Reynolds number are performed, thus producing a set of drag polars and drag rise curves which are compared with experimental data. Results were obtained independently by both authors using an identical baseline grid and different refined grids. Most cases were run in parallel on commodity cluster-type machines while the largest cases were run on an SGI Origin machine using 128 processors. The objective of this paper is to study the accuracy of the subject unstructured grid solver for predicting drag in the transonic cruise regime, to assess the efficiency of the method in terms of convergence, cpu time, and memory, and to determine the effects of grid resolution on this predictive ability and its computational efficiency. A good predictive ability is demonstrated over a wide range of conditions, although accuracy was found to degrade for cases at higher Mach numbers and lift values where increasing amounts of flow separation occur. The ability to rapidly compute large numbers of cases at varying flow conditions using an unstructured solver on inexpensive clusters of commodity computers is also demonstrated.

Mavriplis, D. J.↗