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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 145 records · Page 8
All sourcesNASA NTRSDOE OSTI
DOE OSTI2022

Natural gas maximal load delivery for multi-contingency analysis

An increasing dependence on natural gas has amplified existing vulnerabilities to the power grid, including disruptions to gas transmission networks from natural and man-made disasters. To address the operational challenges arising from these disruptions, we, in this study, consider the problem of estimating the steady-state operating capacity of a damaged gas pipeline network while ensuring the maximal delivery of load. Specifically, we formulate the mixed-integer nonconvex maximal load delivery (MLD) problem, which proves difficult to solve on large-scale networks. To address this challenge, we present a relaxation of the MLD problem and use it to determine bounds on the transport capacity of a gas pipeline system. A rigorous computational evaluation over network models ranging in size from 11 to 4,197 junctions shows that the relaxation-based method is suitable for analyzing the impacts of multi-contingency network disruptions, often converging to the optimal solution of the relaxation in less than ten seconds.

03 NATURAL GAS↗
DOE OSTI2022

Alchemical Free Energy Estimators and Molecular Dynamics Engines: Accuracy, Precision, and Reproducibility

The binding free energy between a ligand and its target protein is an essential quantity to know at all stages of the drug discovery pipeline. Assessing this value computationally can offer insight into where efforts should be focused in the pursuit of effective therapeutics to treat a myriad of diseases. In this work, we examine the computation of alchemical relative binding free energies with an eye for assessing reproducibility across popular molecular dynamics packages and free energy estimators. The focus of this work is on 54 ligand transformations from a diverse set of protein targets: MCL1, PTP1B, TYK2, CDK2, and thrombin. These targets are studied with three popular molecular dynamics packages: OpenMM, NAMD2, and NAMD3 alpha. Trajectories collected with these packages are used to compare relative binding free energies calculated with thermodynamic integration and free energy perturbation methods. The resulting binding free energies show good agreement between molecular dynamics packages with an average mean unsigned error between them of 0.50 kcal/mol. The correlation between packages is very good, with the lowest Spearman’s, Pearson’s and Kendall’s tau correlation coefficients being 0.92, 0.91, and 0.76, respectively. Agreement between thermodynamic integration and free energy perturbation is shown to be very good when using ensemble averaging.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

Creating Continuous Integration Infrastructure for Software Development on U.S. Department of Energy High-Performance Computing Systems

The Exascale Computing Project (ECP) software deployment effort developed and advanced DevOps capabilities. One goal was to enable robust continuous integration (CI) workflows that span the protected high performance computing (HPC) environments found within many of the Department of Energy’s (DOE) national laboratories. This article highlights several challenges encountered with enabling automation, such as charging models for CI jobs, and meeting individualized security requirements that revolve around strongly associating running code with a human identity. Here, it also describes how the Jacamar CI tool evolved to meet latter requirements and became a key aspect of the solutions currently offered. Derived from this experience, we offer a conceptual framework for understanding current and future CI challenges at DOE facilities and offer suggestions for long-term solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

Towards Interactive, Reproducible Analytics at Scale on HPC Systems

The growth in scientific data volumes has resulted in a need to scale up processing and analysis pipelines using High Performance Computing (HPC) systems. These workflows need interactive, reproducible analytics at scale. The Jupyter platform provides core capabilities for interactivity but was not designed for HPC systems. In this paper, we outline our efforts that bring together core technologies based on the Jupyter Platform to create interactive, reproducible analytics at scale on HPC systems. Our work is grounded in a real world science use case-applying geophysical simulations and inversions for imaging the subsurface. Our core platform addresses three key areas of the scientific analysis workflow-reproducibility, scalability, and interactivity. We describe our implemention of a system, using Binder, Science Capsule, and Dask software. We demonstrate the use of this software to run our use case and interactively visualize real-Time streams of HDF5 data.

containers↗
NASA NTRS1986

Multiplier Architecture for Coding Circuits

Multipliers based on new algorithm for Galois-field (GF) arithmetic regular and expandable. Pipeline structures used for computing both multiplications and inverses. Designs suitable for implementation in very-large-scale integrated (VLSI) circuits. This general type of inverter and multiplier architecture especially useful in performing finite-field arithmetic of Reed-Solomon error-correcting codes and of some cryptographic algorithms.

Wang, C. C.↗
NASA NTRS1990

Quantifying fault recovery in multiprocessor systems

Various aspects of reliable computing are formalized and quantified with emphasis on efficient fault recovery. The mathematical model which proves to be most appropriate is provided by the theory of graphs. New measures for fault recovery are developed and the value of elements of the fault recovery vector are observed to depend not only on the computation graph H and the architecture graph G, but also on the specific location of a fault. In the examples, a hypercube is chosen as a representative of parallel computer architecture, and a pipeline as a typical configuration for program execution. Dependability qualities of such a system is defined with or without a fault. These qualities are determined by the resiliency triple defined by three parameters: multiplicity, robustness, and configurability. Parameters for measuring the recovery effectiveness are also introduced in terms of distance, time, and the number of new, used, and moved nodes and edges.

Malek, Miroslaw↗
NASA NTRS2008

NASA Tech Briefs, March 2008

Topics covered include: WRATS Integrated Data Acquisition System; Breadboard Signal Processor for Arraying DSN Antennas; Digital Receiver Phase Meter; Split-Block Waveguide Polarization Twist for 220 to 325 GHz; Nano-Multiplication-Region Avalanche Photodiodes and Arrays; Tailored Asymmetry for Enhanced Coupling to WGM Resonators; Disabling CNT Electronic Devices by Use of Electron Beams; Conical Bearingless Motor/Generators; Integrated Force Method for Indeterminate Structures; Carbon-Nanotube-Based Electrodes for Biomedical Applications; Compact Directional Microwave Antenna for Localized Heating; Using Hyperspectral Imagery to Identify Turfgrass Stresses; Shaping Diffraction-Grating Grooves to Optimize Efficiency; Low-Light-Shift Cesium Fountain without Mechanical Shutters; Magnetic Compensation for Second-Order Doppler Shift in LITS; Nanostructures Exploit Hybrid-Polariton Resonances; Microfluidics, Chromatography, and Atomic-Force Microscopy; Model of Image Artifacts from Dust Particles; Pattern-Recognition System for Approaching a Known Target; Orchestrator Telemetry Processing Pipeline; Scheme for Quantum Computing Immune to Decoherence; Spin-Stabilized Microsatellites with Solar Concentrators; Phase Calibration of Antenna Arrays Aimed at Spacecraft; Ring Bus Architecture for a Solid-State Recorder; and Image Compression Algorithm Altered to Improve Stereo Ranging.

Source record↗
NASA NTRS1982

A parallel VLSI architecture for a digital filter of arbitrary length using Fermat number transforms

A parallel architecture for computation of the linear convolution of two sequences of arbitrary lengths using the Fermat number transform (FNT) is described. In particular a pipeline structure is designed to compute a 128-point FNT. In this FNT, only additions and bit rotations are required. A standard barrel shifter circuit is modified so that it performs the required bit rotation operation. The overlap-save method is generalized for the FNT to compute a linear convolution of arbitrary length. A parallel architecture is developed to realize this type of overlap-save method using one FNT and several inverse FNTs of 128 points. The generalized overlap save method alleviates the usual dynamic range limitation in FNTs of long transform lengths. Its architecture is regular, simple, and expandable, and therefore naturally suitable for VLSI implementation.

Truong, T. K.↗
NASA NTRS1994

Analysis and Optimization of Parallel Software Pipeline Performance

Pipelining is a common strategy for extracting parallelism from a collection of independent computational tasks, each of which is spread among a number of processors and has an implied data dependence. When implemented on MIMD parallel computers with finite process interrupt times, pipeline algorithms suffer from slowdown--in addition to the expected pipeline fill time--due to a wave-like propagation of delays. This phenomenon, which has been observed experimentally using the performance monitoring system AIMS, is investigated analytically, and an optimal correction is derived to eliminate the wave. Efficiency increase through the correction is verified experimentally.

VanderWijngaart, Rob F.↗
NASA NTRS1995

The Effect of Interrupts on Software Pipeline Execution on Message-Passing Architectures

Pipelining is a common strategy for extracting parallelism from a collection of independent computational tasks, each of which is spread among a number of processors and has an implied data dependence. When implemented on MIMD parallel computers with finite process interrupt times, pipeline algorithms suffer from slowdown--in addition to the expected pipeline fill time--due to a wave-like propagation of delays. This phenomenon, which has been observed experimentally using the performance monitoring system AIMS, is investigated analytically, and an optimal correction is derived to eliminate the wave. Efficiency increase through the correction is verified experimentally.

VanderWijngaart, Rob F.↗
DOE OSTI2023

Online and Scalable Data Compression Pipeline with Guarantees on Quantities of Interest

Data compression is becoming critical for data-intensive scientific applications. Scientists require compression techniques that accurately preserve derived quantities of interest (QoIs). Prior work has shown that a pipeline can be built to guarantee error on the primary data (PD) within user-defined bounds and achieve near-floating point QoI errors. In this paper, we present novel computational approaches for accelerating the pipeline and demonstrate results that enable concurrent execution of compression in parallel with the simulation nodes. This allows compression, including the writing of the required compression data, for the previous time step to be completed while the simulation proceeds with the current time step. Overall, the approach presented in this paper results in a 6–8 times improvement in computational overhead compared to previous work. These results were obtained using data generated by a large-scale fusion code called XGC, which produces hundreds of terabytes of data in a single day.

Banerjee, Tania↗
DOE OSTI2024

Computing with a Chemical Reservoir

Contemporary computation is expensive, with large language models and artificial intelligence becoming more common in daily life. However, high-performance computing is reaching the limits in speed and energy expenditure, and domain science requires ever-increasing computational capacity, with simulations and data analysis pipelines ever-growing in complexity. As we progress towards post-exascale computation, with the associated high energy costs, new methods of energy-conscious computation are required. Novel analog and hybrid digital-analog systems can overcome these challenges, and chemical reactions offer a promising avenue. Computers based on chemistry can provide compact desktop devices with immense computational power. These devices are readily scalable by considering greater reaction systems or vessels, meeting the high-performance requirements for scientific workflows. In this article, we present ChemComp, a compilation pipeline for the conversion of ordinary differential equations into implementable chemical reactions. We then demonstrate the solving capabilities of ChemComp by emulating a potential chemical reservoir device. We leverage the multi-layer intermediate representation (MLIR) compiler framework to implement an expressive chemical reaction abstraction and propose a path for chemical reaction networks (CRNs) to represent mathematical problems effectively. Combined, we demonstrate a potential workflow that can harness chemistry’s computing power to create energy-efficient, high-performance computation systems for contemporary computing needs.

artificial intelligence↗
NASA NTRS2016

IN13B-1660: Analytics and Visualization Pipelines for Big Data on the NASA Earth Exchange (NEX) and OpenNEX

We are developing capabilities for an integrated petabyte-scale Earth science collaborative analysis and visualization environment. The ultimate goal is to deploy this environment within the NASA Earth Exchange (NEX) and OpenNEX in order to enhance existing science data production pipelines in both high-performance computing (HPC) and cloud environments. Bridging of HPC and cloud is a fairly new concept under active research and this system significantly enhances the ability of the scientific community to accelerate analysis and visualization of Earth science data from NASA missions, model outputs and other sources. We have developed a web-based system that seamlessly interfaces with both high-performance computing (HPC) and cloud environments, providing tools that enable science teams to develop and deploy large-scale analysis, visualization and QA pipelines of both the production process and the data products, and enable sharing results with the community. Our project is developed in several stages each addressing separate challenge - workflow integration, parallel execution in either cloud or HPC environments and big-data analytics or visualization. This work benefits a number of existing and upcoming projects supported by NEX, such as the Web Enabled Landsat Data (WELD), where we are developing a new QA pipeline for the 25PB system.

visualization↗
DOE OSTI2020

ADEPT: a domain independent sequence alignment strategy for gpu architectures

Bioinformatic workflows frequently make use of automated genome assembly and protein clustering tools. At the core of most of these tools, a significant portion of execution time is spent in determining optimal local alignment between two sequences. This task is performed with the Smith-Waterman algorithm, which is a dynamic programming based method. With the advent of modern sequencing technologies and increasing size of both genome and protein databases, a need for faster Smith-Waterman implementations has emerged. Multiple SIMD strategies for the Smith-Waterman algorithm are available for CPUs. However, with the move of HPC facilities towards accelerator based architectures, a need for an efficient GPU accelerated strategy has emerged. Existing GPU based strategies have either been optimized for a specific type of characters (Nucleotides or Amino Acids) or for only a handful of application use-cases. In this paper, we present ADEPT, a new sequence alignment strategy for GPU architectures that is domain independent, supporting alignment of sequences from both genomes and proteins. Our proposed strategy uses GPU specific optimizations that do not rely on the nature of sequence. We demonstrate the feasibility of this strategy by implementing the Smith-Waterman algorithm and comparing it to similar CPU strategies as well as the fastest known GPU methods for each domain. ADEPT’s driver enables it to scale across multiple GPUs and allows easy integration into software pipelines which utilize large scale computational systems. We have shown that the ADEPT based Smith-Waterman algorithm demonstrates a peak performance of 360 GCUPS and 497 GCUPs for protein based and DNA based datasets respectively on a single GPU node (8 GPUs) of the Cori Supercomputer. Overall ADEPT shows 10x faster performance in a node-to-node comparison against a corresponding SIMD CPU implementation. ADEPT demonstrates a performance that is either comparable or better than existing GPU strategies. We demonstrated the efficacy of ADEPT in supporting existing bionformatics software pipelines by integrating ADEPT in MetaHipMer a high-performance denovo metagenome assembler and PASTIS a high-performance protein similarity graph construction pipeline. Our results show 10% and 30% boost of performance in MetaHipMer and PASTIS respectively.

59 BASIC BIOLOGICAL SCIENCES↗
NASA NTRS2016

Supplement: The Rate of Binary Black Hole Mergers Inferred from Advanced LIGO Observations Surrounding GW150914

This article provides supplemental information for a Letter reporting the rate of (BBH) coalescences inferred from 16 days of coincident Advanced LIGO observations surrounding the transient (GW) signal GW150914. In that work wereported various rate estimates whose 90% confidence intervals fell in the range 2600 Gpc(exp -3) yr(exp -1). Here we givedetails on our method and computations, including information about our search pipelines, a derivation of ourlikelihood function for the analysis, a description of the astrophysical search trigger distribution expected frommerging BBHs, details on our computational methods, a description of the effects and our model for calibrationuncertainty, and an analytic method for estimating our detector sensitivity, which is calibrated to our measurements.

gravitational waves – stars: black holes↗
DOE OSTI2024

RG-CAT: Detection pipeline and catalogue of radio galaxies in the EMU pilot survey

Abstract We present source detection and catalogue construction pipelines to build the first catalogue of radio galaxies from the 270$\rm deg^2$pilot survey of the Evolutionary Map of the Universe (EMU-PS) conducted with the Australian Square Kilometre Array Pathfinder (ASKAP) telescope. The detection pipeline uses Gal-DINO computer vision networks (Gupta et al. 2024, PASA, 41, e001) to predict the categories of radio morphology and bounding boxes for radio sources, as well as their potential infrared host positions. The Gal-DINO network is trained and evaluated on approximately 5 000 visually inspected radio galaxies and their infrared hosts, encompassing both compact and extended radio morphologies. We find that the Intersection over Union (IoU) for the predicted and ground-truth bounding boxes is larger than 0.5 for 99% of the radio sources, and 98% of predicted host positions are within$3^{\prime \prime}$of the ground-truth infrared host in the evaluation set. The catalogue construction pipeline uses the predictions of the trained network on the radio and infrared image cutouts based on the catalogue of radio components identified using theSelavysource finder algorithm. Confidence scores of the predictions are then used to prioritiseSelavycomponents with higher scores and incorporate them first into the catalogue. This results in identifications for a total of 211 625 radio sources, with 201 211 classified as compact and unresolved. The remaining 10 414 are categorised as extended radio morphologies, including 582 FR-I, 5 602 FR-II, 1 494 FR-x (uncertain whether FR-I or FR-II), 2 375 R (single-peak resolved) radio galaxies, and 361 with peculiar and other rare morphologies. Each source in the catalogue includes a confidence score. We cross-match the radio sources in the catalogue with the infrared and optical catalogues, finding infrared cross-matches for 73% and photometric redshifts for 36% of the radio galaxies. The EMU-PS catalogue and the detection pipelines presented here will be used towards constructing catalogues for the main EMU survey covering the full southern sky.

Astronomy & Astrophysics↗
NASA NTRSDate not supplied

Comparison of Ring Diagrams Based on the Doppler Shifts of Synthetic Data Obtained with Bisector Method and SDO/HMI Pipeline

Ring diagrams are cross-sections of three-dimensional spatiotemporal power spectra of solar oscillations. The rings reveal information about sub-surface flows and represent an important tool for helioseismology. Ring diagrams can be constructed using Doppler velocity or intensity maps of spectral lines. How the velocities are computed is an important factor for accuracy of information we can retrieve on subsurface flows. In our work, the ring diagrams are generated from Doppler shift data of synthesized Fe I 6173 Å line. We compare ring diagrams computed by two methods–HMI line-of-sight pipeline and the bisector of Fe line. Fe I line is synthesized for StellarBox 3D Radiative hydrodynamic simulations under LTE assumption. We aim to answer the following questions: 1.How do power spectra obtained from velocities computed with the HMI pipeline and bisector of the Fe I 6173Å compare? 2.How do the power spectral density retrieved with each method vary with heliocentric angle? 3.What is the effect of changing resolution on the power spectral density in ring diagrams obtained with the two methods?

SMD↗