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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 1,045 records · Page 58
All sourcesNASA NTRSDOE OSTI
DOE OSTI2019

Toward A High-Performance Emulation Platform for Brain-Inspired Intelligent Systems Exploring Dataflow-Based Execution Model and Beyond

Brain-inspired computing is a novel computing technology based on neural morphological engineering, which draws lessons from methods of human brain information processing and storage. Combining with the high-performance computing (HPC) platform, they constitute the foundation of general artificial intelligence. However, current brain HPC platforms generally suffer from slow speed, poor scalability, and high energy consumption, which severely restrain its potential and circumscribe the development of general artificial intelligence. The dataflow model was first proposed in the 1970s, providing a novel idea for the development of HPC. In addition, the dataflow model shares similar information processing mechanisms with human's neural system, which makes dataflow models naturally suit the emulation of brain-inspired computing. Based on the contemporary progress of the dataflow model, the Codelet model was proposed. Through a fine-grained asynchronous program execution and resource allocation, the Codelet model successfully realized the distributed computing on the heterogeneous system, effectively improved the computing power and speed, and open up a new path to overcome the shortcomings of the existing high-performance computing technology. We propose a dataflow-based emulation platform, aiming at providing high-performance computing technology support for general brain-inspired intelligent system, as well as using characteristics of dataflow models to fully explore the potential of brain-inspired intelligence. As an example, we will select a convolutional neural network (LeNet5) that already has a spectacular user base to initially verify the superiority and feasibility of our proposal.

brain-inspired intelligent system↗
DOE OSTI2023

A fast, dense Chebyshev solver for electronic structure on GPUs

Matrix diagonalization is almost always involved in computing the density matrix needed in quantum chemistry calculations. In the case of modest matrix sizes (≲4000), performance of traditional dense diagonalization algorithms on modern GPUs is underwhelming compared to the peak performance of these devices. This motivates the exploration of alternative algorithms better suited to these types of architectures. We newly derive, and present in detail, an existing Chebyshev expansion algorithm whose number of required matrix multiplications scales with the square root of the number of terms in the expansion. Focusing on dense matrices of modest size, our implementation on GPUs results in large speed ups when compared to diagonalization. Additionally, we improve upon this existing method by capitalizing on the inherent task parallelism and concurrency in the algorithm. Furthermore, this improvement is implemented on GPUs by using CUDA and HIP streams via the MAGMA library and leads to a significant speed up over the serial-only approach for smaller (≲1000) matrix sizes. Finally, we apply our technique to a model system with a high density of states around the Fermi level, which typically presents significant challenges.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2020

SQUARE: Strategic Quantum Ancilla Reuse for Modular Quantum Programs via Cost-Effective Uncomputation

Compiling high-level quantum programs to machines that are size constrained (i.e. limited number of quantum bits) and time constrained (i.e. limited number of quantum operations) is challenging. In this paper, we present SQUARE (Strategic QUantum Ancilla REuse), a compilation infrastructure that tackles allocation and reclamation of scratch qubits (called ancilla) in modular quantum programs. At its core, SQUARE strategically performs uncomputation to create opportunities for qubit reuse. Current Noisy Intermediate-Scale Quantum (NISQ) computers and forward-looking Fault-Tolerant (FT) quantum computers have fundamentally different constraints such as data locality, instruction parallelism, and communication overhead. Our heuristic-based ancilla-reuse algorithm balances these considerations and fits computations into resource-constrained NISQ or FT quantum machines, throttling parallelism when necessary. To precisely capture the workload of a program, we propose an improved metric, the "active quantum volume," and use this metric to evaluate the effectiveness of our algorithm. Furthermore, our results show that SQUARE improves the average success rate of NISQ applications by 1.47X. Surprisingly, the additional gates for uncomputation create ancilla with better locality, and result in substantially fewer swap gates and less gate noise overall. SQUARE also achieves an average reduction of 1.5X (and up to 9.6X) in active quantum volume for FT machines.

compiler optimization↗
DOE OSTI2020

The Case for Strong Scaling in Deep Learning: Training Large 3D CNNs with Hybrid Parallelism

Here, we present scalable hybrid-parallel algorithms for training large-scale 3D convolutional neural networks. Deep learning-based emerging scientific workflows often require model training with large, high-dimensional samples, which can make training much more costly and even infeasible due to excessive memory usage. We solve these challenges by extensively applying hybrid parallelism throughout the end-to-end training pipeline, including both computations and I/O. Our hybrid-parallel algorithm extends the standard data parallelism with spatial parallelism, which partitions a single sample in the spatial domain, realizing strong scaling beyond the mini-batch dimension with a larger aggregated memory capacity. We evaluate our proposed training algorithms with two challenging 3D CNNs, CosmoFlow and 3D U-Net. Our comprehensive performance studies show that good weak and strong scaling can be achieved for both networks using up to 2K GPUs. More importantly, we enable training of CosmoFlow with much larger samples than previously possible, realizing an order-of-magnitude improvement in prediction accuracy.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

GnarlyX: Eulerian multi-material hydrodynamics coupled to equation of state and hyperelastic, plastic constitutive models

GnarlyX is a new hydrocode for direct numerical simulations of the microstructural behavior of high explosives at the mesoscale. We summarize the computational framework for multidimensional, Eulerian multi-material hydrodynamics coupled to EOS and hyperelastic, plastic constitutive models. We present 1D verification tests of multi-material only and combined multimaterial and strength capabilities with comparisons to exact solutions of shock states resulting from an incident shock impacting the material interface of PBX9502 and aluminum. We show that GnarlyX performs well in capturing the resulting shock waves in examining numerical convergence with exact solutions. In later work, we will summarize the thermomechanics and multi-dimensional, parallel computing capabilities in GnarlyX with multi-dimensional verification tests.

42 ENGINEERING↗
NASA NTRS2010

Rapid Corner Detection Using FPGAs

In order to perform precision landings for space missions, a control system must be accurate to within ten meters. Feature detection applied against images taken during descent and correlated against the provided base image is computationally expensive and requires tens of seconds of processing time to do just one image while the goal is to process multiple images per second. To solve this problem, this algorithm takes that processing load from the central processing unit (CPU) and gives it to a reconfigurable field programmable gate array (FPGA), which is able to compute data in parallel at very high clock speeds. The workload of the processor then becomes simpler; to read an image from a camera, it is transferred into the FPGA, and the results are read back from the FPGA. The Harris Corner Detector uses the determinant and trace to find a corner score, with each step of the computation occurring on independent clock cycles. Essentially, the image is converted into an x and y derivative map. Once three lines of pixel information have been queued up, valid pixel derivatives are clocked into the product and averaging phase of the pipeline. Each x and y derivative is squared against itself, as well as the product of the ix and iy derivative, and each value is stored in a WxN size buffer, where W represents the size of the integration window and N is the width of the image. In this particular case, a window size of 5 was chosen, and the image is 640 480. Over a WxN size window, an equidistance Gaussian is applied (to bring out the stronger corners), and then each value in the entire window is summed and stored. The required components of the equation are in place, and it is just a matter of taking the determinant and trace. It should be noted that the trace is being weighted by a constant k, a value that is found empirically to be within 0.04 to 0.15 (and in this implementation is 0.05). The constant k determines the number of corners available to be compared against a threshold sigma to mark a valid corner. After a fixed delay from when the first pixel is clocked in (to fill the pipeline), a score is achieved after each successive clock. This score corresponds with an (x,y) location within the image. If the score is higher than the predetermined threshold sigma, then a flag is set high and the location is recorded.

Morfopoulos, Arin C.↗
DOE OSTI2021

Solar Field Layout and Aimpoint Strategy Optimization

The existing methods that determine heliostat aiming strategies for concentrating solar power (CSP) central receiver plants typically use heuristics and/or are computationally expensive, and they lack flexibility for different desired flux profiles and receiver geometries. Because of the interaction between layout and aimpoint strategy, considering the former without accounting for the latter may yield solutions with superfluous heliostats that cannot be used efficiently without compromising receiver flux constraints. To that end, we develop a software decision tool that uses innovative optimization methods to both optimize aimpoint strategies and improve candidate layouts for the solar collection field of a CSP central receiver plant. A CSP plant’s effectiveness relies on the optical efficiency of the solar field, which may be limited by losses due to (i) the cosine effect, (ii) atmospheric attenuation, (iii) interference (i.e., shading and blocking) between heliostats, (iv) spillage as a result of heliostat positioning and geometry, and (iv) some heliostats’ inability to direct irradiance to the receiver without damage due to excessive thermal flux. The goal of this work is to obtain optimized aiming strategies and improved solar field layouts that reduce capital cost and increase field optical efficiency and utilization, while meeting the power requirements of a given CSP receiver design. We formulate the aimpoint optimization problem as a mixed-integer linear programming model, which we then decompose into submodels that we solve in parallel. The decomposition subdivides the solar field into sections, and aimpoint strategies for each section are obtained independently of the others. To improve existing layouts, we develop a utilization-weighted efficiency metric that we use to relocate heliostats to sections of the solar field with similar efficiency and higher utilization. Finally, to connect our software to high-fidelity flux models, we develop a Python application programming interface for SolarPILOT, a mature software package that characterizes solar field performance and generates the heliostat layouts and flux maps that serve as input to our models.

14 SOLAR ENERGY↗
DOE OSTI2024

Experiences with implementing Kokkos’ SYCL backend

With the recent diversification of the hardware landscape in the high-performance computing community, performance-portability solutions are becoming more and more important. One of the most popular choices is Kokkos. In this paper, we describe how Kokkos maps to SYCL 2020, how SYCL had to evolve to enable a full Kokkos implementation, and where we still rely on extensions provided by Intel’s oneAPI implementation. Furthermore, we describe how applications can use Kokkos and its ecosystem to already explore upcoming C++ features also when using the SYCL backend. Finally, we are providing some performance benchmarks comparing native SYCL and Kokkos and also discuss hierarchical parallelism in the SYCL 2020 interface.

Arndt, Daniel↗
NASA NTRS1987

Optimization of V-groove radiator configuration

In the design of spacecraft radiators intended to provide cryogenic cooling, it is important to minimize the space occupied by radiator shielding while satisfying the performance requirements. This study develops and tests the first step toward optimizing radiator shield configurations and examines the design of the highly effective V-groove radiator concept. This investigation, which makes use of a special purpose Monte Carlo/ray tracing computer program, directly identifies the two shield configuration which minimizes radiator footprint for a given temperature drop. Furthermore, multiple shield configurations may be analyzed through a combination of analysis and program statistics. The results presented demonstrate the sensitivity of intershield temperature drop to shield angle and/or offset and provide a comparison of angled and parallel shield configurations. Good agreement with experimental data is shown for a multiple shield configuration.

Schember, Helene R.↗
NASA NTRS1998

Distributed Parallel Processing and Dynamic Load Balancing Techniques for Multidisciplinary High Speed Aircraft Design

Multidisciplinary design optimization (MDO) for large-scale engineering problems poses many challenges (e.g., the design of an efficient concurrent paradigm for global optimization based on disciplinary analyses, expensive computations over vast data sets, etc.) This work focuses on the application of distributed schemes for massively parallel architectures to MDO problems, as a tool for reducing computation time and solving larger problems. The specific problem considered here is configuration optimization of a high speed civil transport (HSCT), and the efficient parallelization of the embedded paradigm for reasonable design space identification. Two distributed dynamic load balancing techniques (random polling and global round robin with message combining) and two necessary termination detection schemes (global task count and token passing) were implemented and evaluated in terms of effectiveness and scalability to large problem sizes and a thousand processors. The effect of certain parameters on execution time was also inspected. Empirical results demonstrated stable performance and effectiveness for all schemes, and the parametric study showed that the selected algorithmic parameters have a negligible effect on performance.

Krasteva, Denitza T.↗
DOE OSTI2023

Towards Lightweight Data Integration Using Multi-Workflow Provenance and Data Observability

Modern large-scale scientific discovery requires multidisciplinary collaboration across diverse computing facilities, including High Performance Computing (HPC) machines and the Edge-to-Cloud continuum. Integrated data analysis plays a crucial role in scientific discovery, especially in the current AI era, by enabling Responsible AI development, FAIR, Reproducibility, and User Steering. However, the heterogeneous nature of science poses challenges such as dealing with multiple supporting tools, cross-facility environments, and efficient HPC execution. Building on data observability, adapter system design, and provenance, we propose MIDA: an approach for lightweight runtime Multi-workflow Integrated Data Analysis. MIDA defines data observability strategies and adaptability methods for various parallel systems and machine learning tools. With observability, it intercepts the dataflows in the background without requiring instrumentation while integrating domain, provenance, and telemetry data at runtime into a unified database ready for user steering queries. We conduct experiments showing end-to-end multi-workflow analysis integrating data from Dask and MLFlow in a real distributed deep learning use case for materials science that runs on multiple environments with up to 276 GPUs in parallel. We show near-zero overhead running up to 100,000 tasks on 1,680 CPU cores on the Summit supercomputer.

Santos Souza, Renan↗
NASA NTRS1992

High performance interconnection between high data rate networks

The bridge/gateway system needed to interconnect a wide range of computer networks to support a wide range of user quality-of-service requirements is discussed. The bridge/gateway must handle a wide range of message types including synchronous and asynchronous traffic, large, bursty messages, short, self-contained messages, time critical messages, etc. It is shown that messages can be classified into three basic classes, synchronous and large and small asynchronous messages. The first two require call setup so that packet identification, buffer handling, etc. can be supported in the bridge/gateway. Identification enables resequences in packet size. The third class is for messages which do not require call setup. Resequencing hardware based to handle two types of resequencing problems is presented. The first is for a virtual parallel circuit which can scramble channel bytes. The second system is effective in handling both synchronous and asynchronous traffic between networks with highly differing packet sizes and data rates. The two other major needs for the bridge/gateway are congestion and error control. A dynamic, lossless congestion control scheme which can easily support effective error correction is presented. Results indicate that the congestion control scheme provides close to optimal capacity under congested conditions. Under conditions where error may develop due to intervening networks which are not lossless, intermediate error recovery and correction takes 1/3 less time than equivalent end-to-end error correction under similar conditions.

Foudriat, E. C.↗
NASA NTRS1990

High-frequency ac power distribution in Space Station

A utility-type 20-kHz ac power distribution system for the Space Station, employing resonant power-conversion techniques, is presented. The system converts raw dc voltage from photovoltaic cells or three-phase LF ac voltage from a solar dynamic generator into a regulated 20-kHz ac voltage for distribution among various loads. The results of EASY5 computer simulations of the local and global performance show that the system has fast response and good transient behavior. The ac bus voltage is effectively regulated using the phase-control scheme, which is demonstrated with both line and load variations. The feasibility of paralleling the driver-module outputs is illustrated with the driver modules synchronized and sharing a common feedback loop. An HF sinusoidal ac voltage is generated in the three-phase ac input case, when the driver modules are phased 120 deg away from one another and their outputs are connected in series.

Tsai, Fu-Sheng↗
DOE OSTI2019

Coupled‐cluster singles, doubles and perturbative triples with density fitting approximation for massively parallel heterogeneous platforms

Abstract A high‐performance implementation of the coupled‐cluster singles, doubles, and perturbative triples [CCSD(T)] is developed in the Massively Parallel Quantum Chemistry program. Novel features include: (1) reduced memory requirements via a density‐fitting (DF) CCSD implementation utilizing distributed lazy evaluation for tensors with more than two unoccupied indices and (2) the ability to utilize efficiently many‐core nodes (Intel Xeon Phi) and heterogeneous nodes with multiple NVIDIA GPUs on each node. All data that are greater than quadratic in the system size are distributed among processes. Excellent strong scaling is observed on distributed‐memory computers equipped with conventional CPUs, Intel Xeon Phi processors, and heterogeneous nodes with multiple NVIDIA GPUs Canonical CCSD(T) energies can be evaluated for systems containing 200 electrons and 1000 basis functions in a few days using a small size commodity cluster, with even larger computations possible on leadership‐class computing resources.

Peng, Chong↗
DOE OSTI2020

Stochastic AC optimal power flow: A data-driven approach

There is an emerging need for efficient solutions to stochastic AC Optimal Power Flow (AC-OPF) to ensure optimal and reliable grid operations in the presence of increasing demand and generation uncertainty. Herein this paper presents a highly scalable data-driven algorithm for stochastic AC-OPF that has extremely low sample requirement. The novelty behind the algorithm’s performance involves an iterative scenario design approach that merges information regarding constraint violations in the system with data-driven sparse regression. Compared to conventional methods with random scenario sampling, our approach is able to provide feasible operating points for realistic systems with much lower sample requirements. Furthermore, multiple sub-tasks in our approach can be easily paralleled and based on historical data to enhance its performance and application. We demonstrate the computational improvements of our approach through simulations on different test cases in the IEEE PES PGLib-OPF benchmark library.

42 ENGINEERING↗
DOE OSTI2025

2D reactive transport model of shale chemical weathering and biogeochemical fluxes along a mountainous hillslope, East River Watershed, Colorado: Input files and simulation results

This data package contains input files and simulation results for a two-dimensional (2D) reactive transport model used to quantitatively analyze the coupled hydrological and biogeochemical processes governing shale weathering and associated biogeochemical fluxes under realistic environmental conditions in the high-elevation East River Watershed. These data support the conclusions presented in Stolze et al. (Water Resources Research, under review), "Model-based interpretation of solute exports and carbon partitioning during shale weathering in a mountainous hillslope". The model simulates atmospheric-subsurface gas exchange, subsurface water flow, and shale weathering processes under dynamic, year-scale conditions along a shale-underlain hillslope located in the East River watershed. The simulations were performed using the PFLOTRAN flow and reactive transport code and executed on the Perlmutter supercomputer to leverage its large-scale parallel computing capabilities. The data package contains two zipped folders, "model_input_files" and "simulation_results", and one readme.txt file. "model_input_files" contains the necessary input files to run the calibrated base-base model presented in Stolze et al. (Water Resources Research, under review). "simulation_results" contains a single hdf5 file ("Output_2D_hillslope_model.h5") which includes the results of simulation performed using the base-case model. This file can be opened with HDFView 3.1.4, Python, or MATLAB. "readme.txt" contains relevant information about the base-case model and provides guidelines on how to run the associated input files provided in the folder "model_input_files". Furthermore, readme.txt provides information regarding the model results provided in "Output_2D_hillslope_model.h5" such as matrix dimensionality and output units. Field datasets used to evaluate model performance were collected at three monitoring wells located along a hillslope transect (PLM1, PLM2, and PLM3). Dissolved ion concentration data were collected from November 2016 to October 2021 for Ca, Mg, DIC, Na, K, SO4 (Dong et al., 2025 - dic_npoc_data_2014_2024.zip - DOI:10.15485/1660459; Williams et al., 2025 - anion_data_2014_2024.zip - DOI:10.15485/1668054; Dong et al., 2025 - cation_data_2014_2024.zip - DOI:10.15485/1668055). Note that we used the files named er_PLM1_xx_yy, er_PLM2_xx_yy, and er_PLM3_xx_yy where xx stands for the name of the aqueous species and yy stands for the depth where the measurements were performed. Soil water content ([0 - 1] m) and water table depth were collected from November 2016 to October 2021 (Wan et al., 2024 - Dynamic_water_table__depthsFig2b.csv and Soil_water_content_Fig4e.csv - DOI:10.15485/2322567). Gaseous CO2 concentration were collected from October 2020 to December 2021(Wan et al., 2024 - Soil_CO2_concentrations_Fig4h.csv - DOI:10.15485/2322567) Gaseous CO2 flux from the subsurface to the atmosphere were collected in the vicinity of PLM2 from October 2019 to May 2022 (Wu et al., 2025). Soil microbial biomass concentration was measured from August 2016 to June 2017 (Sorensen et al., 2019 - 2017_East_River_Pumphouse_Microbial_Biomass__1_.csv - DOI:10.15485/1577267) All field data are published as CSV files compatible with Microsoft Excel, MATLAB, and Python, or as text files. The coordinates of the monitoring wells and the CO2(g) flux sensor in the coordinate system WGS84 are: -PLM1: [38.9197710 ; -106.9492750] -PLM2: [38.9201580 ; -106.9487170] -PLM3: [38.9207843 ; -106.9483668] -PLM4: 38.9210060 ; -106.9479528] -CO2(g) flux sensor: [38.9199180 ; -106.9489906] ------------------------------------------------------------------------------------------- This work was supported by the Watershed Function Science Focus Area at Lawrence Berkeley National Laboratory funded by the US Department of Energy, Office of Science, Biological and Environmental Research under Contract No. DE-AC02-05CH11231. This research used resources of the National Energy Research Scientific Computing Center (NERSC), a Department of Energy User Facility using NERSC award BER-ERCAP 23980, BER-ERCAP 28550, and BER-ERCAP 33789.

54 ENVIRONMENTAL SCIENCES↗
NASA NTRS2000

Automatic Data Traffic Control on DSM Architecture

We study data traffic on distributed shared memory machines and conclude that data placement and grouping improve performance of scientific codes. We present several methods which user can employ to improve data traffic in his code. We report on implementation of a tool which detects the code fragments causing data congestions and advises user on improvements of data routing in these fragments. The capabilities of the tool include deduction of data alignment and affinity from the source code; detection of the code constructs having abnormally high cache or TLB misses; generation of data placement constructs. We demonstrate the capabilities of the tool on experiments with NAS parallel benchmarks and with a simple computational fluid dynamics application ARC3D.

Frumkin, Michael↗
NASA NTRS1989

A parallel finite-difference method for computational aerodynamics

A finite-difference scheme for solving complex three-dimensional aerodynamic flow on parallel-processing supercomputers is presented. The method consists of a basic flow solver with multigrid convergence acceleration, embedded grid refinements, and a zonal equation scheme. Multitasking and vectorization have been incorporated into the algorithm. Results obtained include multiprocessed flow simulations from the Cray X-MP and Cray-2. Speedups as high as 3.3 for the two-dimensional case and 3.5 for segments of the three-dimensional case have been achieved on the Cray-2. The entire solver attained a factor of 2.7 improvement over its unitasked version on the Cray-2. The performance of the parallel algorithm on each machine is analyzed.

Swisshelm, Julie M.↗