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All sourcesNASA NTRSDOE OSTI
NASA NTRS1988

Overview and extensions of a system for routing directed graphs on SIMD architectures

Many problems can be described in terms of directed graphs that contain a large number of vertices where simple computations occur using data from adjacent vertices. A method is given for parallelizing such problems on an SIMD machine model that uses only nearest neighbor connections for communication, and has no facility for local indirect addressing. Each vertex of the graph will be assigned to a processor in the machine. Rules for a labeling are introduced that support the use of a simple algorithm for movement of data along the edges of the graph. Additional algorithms are defined for addition and deletion of edges. Modifying or adding a new edge takes the same time as parallel traversal. This combination of architecture and algorithms defines a system that is relatively simple to build and can do fast graph processing. All edges can be traversed in parallel in time O(T), where T is empirically proportional to the average path length in the embedding times the average degree of the graph. Additionally, researchers present an extension to the above method which allows for enhanced performance by allowing some broadcasting capabilities.

Tomboulian, Sherryl↗
DOE OSTI2026

Scalable quantum computational science: A perspective from block-encodings and polynomial transformations

Significant developments made in quantum hardware and error correction recently have been driving quantum computing toward practical utility. However, gaps remain between abstract quantum algorithmic development and practical applications in computational sciences. In this perspective article, we propose several properties that scalable quantum computational science methods should possess. We further discuss how block-encodings and polynomial transformations can potentially serve as a unified framework with the desired properties. Recent advancements on these topics are presented, including the construction and assembly of block-encodings, and various generalizations of quantum signal processing (QSP) algorithms to perform polynomial transformations. The scalability of QSP methods on parallel and distributed quantum architectures is also highlighted. Promising applications in simulation and observable estimation in chemistry, physics, and optimization problems are presented. We hope this perspective serves as a gentle introduction to state-of-the-art quantum algorithms for the computational science community and inspires future development of scalable quantum computational science methodologies that bridge theory and practice.

Bayesian inference↗
NASA NTRS1990

Performance of a parallel code for the Euler equations on hypercube computers

The performance of hypercubes were evaluated on a computational fluid dynamics problem and the parallel environment issues were considered that must be addressed, such as algorithm changes, implementation choices, programming effort, and programming environment. The evaluation focuses on a widely used fluid dynamics code, FLO52, which solves the two dimensional steady Euler equations describing flow around the airfoil. The code development experience is described, including interacting with the operating system, utilizing the message-passing communication system, and code modifications necessary to increase parallel efficiency. Results from two hypercube parallel computers (a 16-node iPSC/2, and a 512-node NCUBE/ten) are discussed and compared. In addition, a mathematical model of the execution time was developed as a function of several machine and algorithm parameters. This model accurately predicts the actual run times obtained and is used to explore the performance of the code in interesting but yet physically realizable regions of the parameter space. Based on this model, predictions about future hypercubes are made.

Barszcz, Eric↗
DOE OSTI2024

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

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.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Viskores User's Guide (V.1.0)

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 Viskores: the visualization toolkit for multi-/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores 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 Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

The Viskores User's Guide, Release 1.1

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 Viskores: the visualization toolkit for multi/many-core architectures. Viskores supports a number of algorithms and the ability to design further algorithms through a top-down design with an emphasis on extreme parallelism. Viskores 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 Viskores provides a simplified high-level interface for programming, its template-based code removes the overhead of abstraction.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2024

Development of Steady-State and Dynamic Mass and Energy Constrained Neural Networks for Distributed Chemical Systems Using Noisy Transient Data

The paper presents the development of algorithms for mass and energy constrained neural network models that can exactly conserve the overall mass and energy of distributed chemical process systems, even though the noisy transient data used for optimal model training violate the same. In contrast to approximately satisfying mass and energy balance constraints of a system by soft penalization of objective function, algorithms have been developed for solving equality-constrained nonlinear optimization problems, thus providing the guarantee of exactly satisfying the system mass and energy conservation laws. For developing dynamic mass-energy constrained network models for distributed systems, hybrid series and parallel dynamic-static neural networks have been leveraged. The developed algorithms for solving both the training and forward problems are validated using both steady-state and dynamic data in the presence of various noise characteristics. The developed data-driven algorithms are flexible to exactly satisfy mass and energy balance constraints for dynamic chemical processes if the system holdup information is available. The proposed network structures and algorithms are applied to the development of data-driven lumped and distributed models of an adiabatic superheater/reheater system, a nonisothermal continuous stirred tank reactor, as well as an electrically heated plug-flow reactor system where one form of energy gets transformed to another. It has been observed that the mass-energy constrained neural networks yield a root mean squared error of <1% with respect to the system truth for the case studies evaluated in this work.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
NASA NTRS1995

Stereo-Based Region-Growing using String Matching

We present a novel stereo algorithm based on a coarse texture segmentation preprocessing phase. Matching is performed using a string comparison. Matching sub-strings correspond to matching sequences of textures. Inter-scanline clustering of matching sub-strings yields regions of matching texture. The shape of these regions yield information concerning object's height, width and azimuthal position relative to the camera pair. Hence, rather than the standard dense depth map, the output of this algorithm is a segmentation of objects in the scene. Such a format is useful for the integration of stereo with other sensor modalities on a mobile robotic platform. It is also useful for localization; the height and width of a detected object may be used for landmark recognition, while depth and relative azimuthal location determine pose. The algorithm does not rely on the monotonicity of order of image primitives. Occlusions, exposures, and foreshortening effects are not problematic. The algorithm can deal with certain types of transparencies. It is computationally efficient, and very amenable to parallel implementation. Further, the epipolar constraints may be relaxed to some small but significant degree. A version of the algorithm has been implemented and tested on various types of images. It performs best on random dot stereograms, on images with easily filtered backgrounds (as in synthetic images), and on real scenes with uncontrived backgrounds.

Mandelbaum, Robert↗
DOE OSTI2024

A GPU accelerated mixed-precision Smoothed Particle Hydrodynamics framework with cell-based relative coordinates

Smoothed Particle Hydrodynamics (SPH) is essential for modeling complex large-deformation problems across various applications, requiring significant computational power. A major portion of SPH computation time is dedicated to the Nearest Neighboring Particle Search (NNPS) process. While advanced NNPS algorithms have been developed to enhance SPH efficiency, the potential efficiency gains from modern computation hardware remain underexplored. Here, this study investigates the impact of GPU parallel architecture, low-precision computing on GPUs, and GPU memory management on NNPS efficiency. Our approach employs a GPU-accelerated mixed-precision SPH framework, utilizing low precision float-point 16 (FP16) for NNPS while maintaining high precision for other components. To ensure FP16 accuracy in NNPS, we introduce a Relative Coordinated-based Link List (RCLL) algorithm, storing FP16 relative coordinates of particles within background cells. Our testing results show three significant speedup rounds for CPU-based NNPS algorithms. The first comes from parallel GPU computations, with up to a 1000x efficiency gain. The second is achieved through low-precision GPU computing, where the proposed FP16-based RCLL algorithm offers a 1.5x efficiency improvement over the FP64-based approach on GPUs. By optimizing GPU memory bandwidth utilization, the efficiency of the FP16 RCLL algorithm can be further boosted by 2.7x, as demonstrated in an example with 1 million particles. Our code is released at https://github.com/pnnl/lpNNPS4SPH.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Discrete event performance prediction of speculatively parallel temperature-accelerated dynamics

Due to its unrivaled ability to predict the dynamical evolution of interacting atoms, molecular dynamics (MD) is a widely used computational method in theoretical chemistry, physics, biology, and engineering. Despite its success, MD is only capable of modeling time scales within several orders of magnitude of thermal vibrations, leaving out many important phenomena that occur at slower rates. The Temperature Accelerated Dynamics (TAD) method overcomes this limitation by thermally accelerating the state-to-state evolution captured by MD. Due to the algorithmically complex nature of the serial TAD procedure, implementations have yet to improve performance by parallelizing the concurrent exploration of multiple states. Here we utilize a discrete event-based application simulator to introduce and explore a new Speculatively Parallel TAD (SpecTAD) method. We investigate the SpecTAD algorithm, without a full-scale implementation, by constructing an application simulator proxy (SpecTADSim). Finally, following this method, we discover that a nontrivial relationship exists between the optimal SpecTAD parameter set and the number of CPU cores available at run-time. Furthermore, we find that a majority of the available SpecTAD boost can be achieved within an existing TAD application using relatively simple algorithm modifications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

SU-F-SPS-05: Experimental Validation of Peripheral Dose Distribution of Electron Beams for Eclipse Electron Monte Carlo Algorithm

Purpose: In this study, the two available calculation algorithms of the Varian Eclipse treatment planning system(TPS), the electron Monte Carlo(eMC) and General Gaussian Pencil Beam(GGPB) algorithms were used to compare measured and calculated peripheral dose distribution of electron beams. Methods: Peripheral dose measurements were carried out for 6, 9, 12, 15, 18 and 22 MeV electron beams of Varian Triology machine using parallel plate ionization chamber and EBT3 films in the slab phantom. Measurements were performed for 6×6, 10×10 and 25×25cm{sup 2} cone sizes at dmax of each energy up to 20cm beyond the field edges. Using the same film batch, the net OD to dose calibration curve was obtained for each energy. Films were scanned 48 hours after irradiation using an Epson 1000XL flatbed scanner. Dose distribution measured using parallel plate ionization chamber and EBT3 film and calculated by eMC and GGPB algorithms were compared. The measured and calculated data were then compared to find which algorithm calculates peripheral dose distribution more accurately. Results: The agreement between measurement and eMC was better than GGPB. The TPS underestimated the out of field doses. The difference between measured and calculated doses increase with the cone size. The largest deviation between calculated and parallel plate ionization chamber measured dose is less than 4.93% for eMC, but it can increase up to 7.51% for GGPB. For film measurement, the minimum gamma analysis passing rates between measured and calculated dose distributions were 98.2% and 92.7% for eMC and GGPB respectively for all field sizes and energies. Conclusion: Our results show that the Monte Carlo algorithm for electron planning in Eclipse is more accurate than previous algorithms for peripheral dose distributions. It must be emphasized that the use of GGPB for planning large field treatments with 6 MeV could lead to inaccuracies of clinical significance.

60 APPLIED LIFE SCIENCES↗
DOE OSTI2013

An improved iteration loop for the three dimensional quasi-static particle-in-cell algorithm: QuickPIC

We present improvements to the three-dimensional (3D) quasi-static particle-in-cell (PIC) algorithm, which is used to efficiently model short-pulse laser and particle beam–plasma interactions. In this algorithm the fields including the index of refraction created by a static particle/laser beam are calculated. These fields are then used to advance the particle/laser beam forward in time (distance). For a 3D quasi-static code, calculating the wake fields is done using a two-dimensional (2D) PIC code where the time variable is ξ=ct-z and z is the propagation direction of the particle/laser beam. When calculating the wake, the fields, particle positions and momenta are not naturally time centered so an iterative predictor corrector loop is required. In the previous iterative loop in QuickPIC (currently the only 3D quasi-static PIC code), the field equations are derived using the Lorentz gauge. Here we describe a new algorithm which uses gauge independent field equations. It is found that with this new algorithm, the results converge to the results from fully explicitly PIC codes with far fewer iterations (typically 1 iteration as compared to 2–8) for a wide range of problems. In addition, we describe a new deposition scheme for directly depositing the time derivative of the current that is needed in one of the field equations. The new deposition scheme does not require message passing for the particles inside the iteration loop, which greatly improves the speed for parallelized calculations. Comparisons of results from the new and old algorithms and to fully explicit PIC codes are also presented.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

GPU-accelerated regularized iterative reconstruction for few-view cone beam CT

Purpose: The present work proposes an iterative reconstruction technique designed for x-ray transmission computed tomography (CT). The main objective is to provide a model-based solution to the cone-beam CT reconstruction problem, yielding accurate low-dose images via few-views acquisitions in clinically acceptable time frames. Methods: The proposed technique combines a modified ordered subsets convex (OSC) algorithm and the total variation minimization (TV) regularization technique and is called OSC-TV. The number of subsets of each OSC iteration follows a reduction pattern in order to ensure the best performance of the regularization method. Considering the high computational cost of the algorithm, it is implemented on a graphics processing unit, using parallelization to accelerate computations. Results: The reconstructions were performed on computer-simulated as well as human pelvic cone-beam CT projection data and image quality was assessed. In terms of convergence and image quality, OSC-TV performs well in reconstruction of low-dose cone-beam CT data obtained via a few-view acquisition protocol. It compares favorably to the few-view TV-regularized projections onto convex sets (POCS-TV) algorithm. It also appears to be a viable alternative to full-dataset filtered backprojection. Execution times are of 1–2 min and are compatible with the typical clinical workflow for nonreal-time applications. Conclusions: Considering the image quality and execution times, this method may be useful for reconstruction of low-dose clinical acquisitions. It may be of particular benefit to patients who undergo multiple acquisitions by reducing the overall imaging radiation dose and associated risks.

60 APPLIED LIFE SCIENCES↗
NASA NTRS1974

Global parallel unification for large question-answering systems

An efficient means of storing data in a first-order predicate calculus theorem-proving system is described. The data structure is oriented for large scale question-answering (QA) systems. An algorithm is outlined which uses the data structure to unify a given literal in parallel against all literals in all clauses in the data base. The data structure permits a compact representation of data within a QA system. Some suggestions are made for heuristics which can be used to speed-up the unification algorithm in systems.

Auguston, J. G.↗
NASA NTRS1989

Some fast elliptic solvers on parallel architectures and their complexities

The discretization of separable elliptic partial differential equations leads to linear systems with special block tridiagonal matrices. Several methods are known to solve these systems, the most general of which is the Block Cyclic Reduction (BCR) algorithm which handles equations with nonconstant coefficients. A method was recently proposed to parallelize and vectorize BCR. In this paper, the mapping of BCR on distributed memory architectures is discussed, and its complexity is compared with that of other approaches including the Alternating-Direction method. A fast parallel solver is also described, based on an explicit formula for the solution, which has parallel computational compelxity lower than that of parallel BCR.

Gallopoulos, E.↗
NASA NTRS1989

Some fast elliptic solvers on parallel architectures and their complexities

The discretization of separable elliptic partial differential equations leads to linear systems with special block triangular matrices. Several methods are known to solve these systems, the most general of which is the Block Cyclic Reduction (BCR) algorithm which handles equations with nonconsistant coefficients. A method was recently proposed to parallelize and vectorize BCR. Here, the mapping of BCR on distributed memory architectures is discussed, and its complexity is compared with that of other approaches, including the Alternating-Direction method. A fast parallel solver is also described, based on an explicit formula for the solution, which has parallel computational complexity lower than that of parallel BCR.

Gallopoulos, E.↗
NASA NTRS2000

Performance Assessment of OVERFLOW on Distributed Computing Environment

The aerodynamic computer code, OVERFLOW, with a multi-zone overset grid feature, has been parallelized to enhance its performance on distributed and shared memory paradigms. Practical application benchmarks have been set to assess the efficiency of code's parallelism on high-performance architectures. The code's performance has also been experimented with in the context of the distributed computing paradigm on distant computer resources using the Information Power Grid (IPG) toolkit, Globus. Two parallel versions of the code, namely OVERFLOW-MPI and -MLP, have developed around the natural coarse grained parallelism inherent in a multi-zonal domain decomposition paradigm. The algorithm invokes a strategy that forms a number of groups, each consisting of a zone, a cluster of zones and/or a partition of a large zone. Each group can be thought of as a process with one or multithreads assigned to it and that all groups run in parallel. The -MPI version of the code uses explicit message-passing based on the standard MPI library for sending and receiving interzonal boundary data across processors. The -MLP version employs no message-passing paradigm; the boundary data is transferred through the shared memory. The -MPI code is suited for both distributed and shared memory architectures, while the -MLP code can only be used on shared memory platforms. The IPG applications are implemented by the -MPI code using the Globus toolkit. While a computational task is distributed across multiple computer resources, the parallelism can be explored on each resource alone. Performance studies are achieved with some practical aerodynamic problems with complex geometries, consisting of 2.5 up to 33 million grid points and a large number of zonal blocks. The computations were executed primarily on SGI Origin 2000 multiprocessors and on the Cray T3E. OVERFLOW's IPG applications are carried out on NASA homogeneous metacomputing machines located at three sites, Ames, Langley and Glenn. Plans for the future will exploit the distributed parallel computing capability on various homogeneous and heterogeneous resources and large scale benchmarks. Alternative IPG toolkits will be used along with sophisticated zonal grouping strategies to minimize the communication time across the computer resources.

Djomehri, M. Jahed↗
DOE OSTI2014

Supervisory Power Management Control Algorithms for Hybrid Electric Vehicles. A Survey

The growing necessity for environmentally benign hybrid propulsion systems has led to the development of advanced power management control algorithms to maximize fuel economy and minimize pollutant emissions. This paper surveys the control algorithms for hybrid electric vehicles (HEVs) and plug-in HEVs (PHEVs) that have been reported in the literature to date. The exposition ranges from parallel, series, and power split HEVs and PHEVs and includes a classification of the algorithms in terms of their implementation and the chronological order of their appearance. Remaining challenges and potential future research directions are also discussed.

33 ADVANCED PROPULSION SYSTEMS↗