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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 1,603 records · Page 89
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Application configuration selection for energy-efficient execution on multicore systems

Balanced performance and energy consumption are incorporated in the design of modern computer systems. Several runtime factors, such as concurrency levels, thread mapping strategies, and dynamic voltage and frequency scaling (DVFS) should be considered in order to achieve optimal energy efficiency fora workload. Selecting appropriate run-time factors, however, is one of the most challenging tasks because the run-time factors are architecture-specific and workload-specific. And while most existing works concentrate on either static analysis of the workload or run-time prediction results, we present a hybrid two-step method that utilizes concurrency levels and DVFS settings to achieve the energy efficiency configuration for a worldoad. The experimental results based on a Xeon E5620 server with NPB and PARSEC benchmark suites show that the model is able to predict the energy efficient configuration accurately. On average, an additional 10% EDP (Energy Delay Product) saving is obtained by using run-time DVFS for the entire system. An off-line optimal solution is used to compare with the proposed scheme. Finally, the experimental results show that the average extra EDP saved by the optimal solution is within 5% on selective parallel benchmarks.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2021

Nucleation and growth of blue phase liquid crystals on chemically-patterned surfaces: a surface anchoring assisted blue phase correlation length

In condensed matter, the correlation length is an essential parameter which describes the distance over which a material maintains its structural properties. In liquid crystals, for the orientational order parameter this characteristic length is of the order of nanometers, while in solid crystals it can extend to macroscopic length scales. Here, we report the measurement of the correlation length, or persistence length, of the crystallographic orientation of blue phases (BPs)—chiral liquid crystals with long-range 3D-crystalline structures and submicron-sized lattice-parameters. These materials exhibit phase transformations that have been identified as the liquid analog of crystal-crystal martensitic transformations. In this work, we use liquid epitaxial growth to achieve spontaneous BP-crystal nucleation and subsequent growth. Specifically, we design patterned substrates made of a binary array of regions with different liquid crystal anchoring, which facilitate a uniform nucleation and growth of BP-crystals with (100)-lattice orientation and a simple cubic symmetry. Furthermore, our results indicate that this simple cubic BP, the so-called blue phase II (BPII), forms first on the patterned surface, thereby propagating the growth of domains in directions parallel or perpendicular to the patterned regions. These results are used to understand the emergence of a surface anchoring assisted BPII-correlation length, taken as the distance over which the BP preserves its lattice orientation, as a function of time and pattern characteristics. We found that BPII single crystals can be achieved on patterned regions whose lateral dimensions are equal to or larger than 10 μm, consistent with our measurements of the BPII-correlation length. This newly acquired understanding of the role of surfaces on the formation of BPs is then used to design processes that permit formation of macroscopically large mono-domain, single-crystal BPs by relying on significantly reduced patterned areas (only part of the area is patterned), a feature that could benefit the applications of this intriguing class of materials.

correlation length↗
DOE OSTI2025

Simulations of plasma current induced by toroidal field ramping down on tokamaks

In tokamak experiments, the BT ramping down can drive off-axis and parallel inductive current. This approach leads to a decrease in q95 and an increase in normalized beta, βN. The off-axis inductive current also broadens the current profile. Typically, the 1.5D transport code is used to simulate the time evolution of the plasma current profile, which is based on the flux-surface-averaged Faraday’s law. The ONETWO code is one of those transport codes. However, this code cannot simulate the situation of the evolving toroidal field BT. This article proposes a new time-dependent model to take into account the BT ramping down situation. A modified formula of flux-surface-averaged Faraday’s law was derived to consider the effect of the BT ramping rate on the current evolution, and it was implemented in the ONETWO code. Then, the modified ONETWO code was used to simulate the BT ramping down experiment on DIII-D. The simulation result of the plasma current evolution with BT ramping down shows a broader current profile with smaller ohmic current induced by the poloidal field, compared to that without BT ramping down.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2020

Evaluation of a pair-based, joint-likelihood association approach for regional infrasound event identification

SUMMARY A Bayesian framework for the association of infrasonic detections is presented and evaluated for analysis at regional propagation scales. A pair-based, joint-likelihood association approach is developed that identifies events by computing the probability that individual detection pairs are attributable to a hypothetical common source and applying hierarchical clustering to identify events from the pair-based analysis. The framework is based on a Bayesian formulation introduced for infrasonic source localization and utilizes the propagation models developed for that application with modifications to improve the numerical efficiency of the analysis. Clustering analysis is completed using hierarchical analysis via weighted linkage for a non-Euclidean distance matrix defined by the negative log-joint-likelihood values. The method is evaluated using regional synthetic data with propagation distances of hundreds of kilometres in order to study the sensitivity of the method to uncertainties and errors in backazimuth and time of arrival. The method is found to be robust and stable for typical uncertainties, able to effectively distinguish noise detections within the data set from those in events, and can be made numerically efficient due to its ease of parallelization.

58 GEOSCIENCES↗
DOE OSTI2024

A Cryogenic readout integrated circuit with analog pile-up and in-Pixel ADC for high frame rate Skipper CCD-in-CMOS Sensors

The Skipper CCD-in-CMOS Parallel Read-Out Circuit V2 (SPROCKET2) is designed to enable high frame rate readout of Skipper CCD-in-CMOS image sensors. The SPROCKET2 pixel is fabricated in a 65 nm CMOS process and occupies a 60$\mu$m $\times$ 60$\mu$m footprint. SPROCKET2 is intended to be heterogeneously integrated with a pixelated Skipper CCD-in-CMOS sensor, such that one readout pixel is connected to a multiplexed array of 16 active image sensor pixels, to match their spatial geometry. Our design benefits from the Skipper CCD-in-CMOS sensor's non-destructive readout capability to achieve exceptionally low noise through multi-sampling and averaging while optimizing for total power consumption. The pixel readout utilizes correlated double sampling to minimize 1/f noise and includes "pile-up" of ten successive samples in the analog domain before digitizing at a rate of 66.7 ksps. Measurement results of in-pixel serial SAR ADC show DNL and INL of ~0. 44 LSB and 0.58 LBS respectively. A large area array of 20,000 SPROCKET2 ADC pixels (multiplexed 1:16 to 320,000 sensor pixels) is currently under test. By reading out data over a 10 Gbps optical link, this pixel design enables a frame rate of $\sim$ 4 kfps for large sensing areas with minimal sensing deadtime. In the highest gain mode, the pixelated ADC has an input-referred resolution of 10$\mu$V with a simulated power consumption of 50$\mu$W. The pixel operates with constant current draw to minimize power-rail crosstalk.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2016

Visual Data-Analytics of Large-Scale Parallel Discrete-Event Simulations

Parallel discrete-event simulation (PDES) is an important tool in the codesign of extreme-scale systems because PDES provides a cost-effective way to evaluate designs of highperformance computing systems. Optimistic synchronization algorithms for PDES, such as Time Warp, allow events to be processed without global synchronization among the processing elements. A rollback mechanism is provided when events are processed out of timestamp order. Although optimistic synchronization protocols enable the scalability of large-scale PDES, the performance of the simulations must be tuned to reduce the number of rollbacks and provide an improved simulation runtime. To enable efficient large-scale optimistic simulations, one has to gain insight into the factors that affect the rollback behavior and simulation performance. We developed a tool for ROSS model developers that gives them detailed metrics on the performance of their large-scale optimistic simulations at varying levels of simulation granularity. Model developers can use this information for parameter tuning of optimistic simulations in order to achieve better runtime and fewer rollbacks. In this work, we instrument the ROSS optimistic PDES framework to gather detailed statistics about the simulation engine. We have also developed an interactive visualization interface that uses the data collected by the ROSS instrumentation to understand the underlying behavior of the simulation engine. The interface connects real time to virtual time in the simulation and provides the ability to view simulation data at different granularities. We demonstrate the usefulness of our framework by performing a visual analysis of the dragonfly network topology model provided by the CODES simulation framework built on top of ROSS. The instrumentation needs to minimize overhead in order to accurately collect data about the simulation performance. To ensure that the instrumentation does not introduce unnecessary overhead, we perform a scaling study that compares instrumented ROSS simulations with their noninstrumented counterparts in order to determine the amount of perturbation when running at different simulation scales.

Ross, Caitlin↗
DOE OSTI2024

Future of plasma etching for microelectronics: Challenges and opportunities

Plasma etching is an essential semiconductor manufacturing technology required to enable the current microelectronics industry. Along with lithographic patterning, thin-film formation methods, and others, plasma etching has dynamically evolved to meet the exponentially growing demands of the microelectronics industry that enables modern society. At this time, plasma etching faces a period of unprecedented changes owing to numerous factors, including aggressive transition to three-dimensional (3D) device architectures, process precision approaching atomic-scale critical dimensions, introduction of new materials, fundamental silicon device limits, and parallel evolution of post-CMOS approaches. The vast growth of the microelectronics industry has emphasized its role in addressing major societal challenges, including questions on the sustainability of the associated energy use, semiconductor manufacturing related emissions of greenhouse gases, and others. The goal of this article is to help both define the challenges for plasma etching and point out effective plasma etching technology options that may play essential roles in defining microelectronics manufacturing in the future. The challenges are accompanied by significant new opportunities, including integrating experiments with various computational approaches such as machine learning/artificial intelligence and progress in computational approaches, including the realization of digital twins of physical etch chambers through hybrid/coupled models. These prospects can enable innovative solutions to problems that were not available during the past 50 years of plasma etch development in the microelectronics industry. To elaborate on these perspectives, the present article brings together the views of various experts on the different topics that will shape plasma etching for microelectronics manufacturing of the future.

Engineering↗
DOE OSTI2021

Error-controlled, progressive, and adaptable retrieval of scientific data with multilevel decomposition

Extreme-scale simulations and high-resolution instruments have been generating an increasing amount of data, which poses significant challenges to not only data storage during the run, but also post-processing where data will be repeatedly retrieved and analyzed for a long period of time. The challenges in satisfying a wide range of post-hoc analysis needs while minimizing the I/O overhead caused by inappropriate and/or excessive data retrieval should never be left unmanaged. In this paper, we propose a data refactoring, compressing, and retrieval framework capable of 1) fine-grained data refactoring with regard to precision; 2) incrementally retrieving and recomposing the data in terms of various error bounds; and 3) adaptively retrieving data in multi-precision and multi-resolution with respect to different analysis. With the progressive data re-composition and the adaptable retrieval algorithms, our framework significantly reduces the amount of data retrieved when multiple incremental precision are requested and/or the downstream analysis time when coarse resolution is used. Experiments show that the amount of data retrieved under the same progressively requested error bound using our framework is 64% less than that using state-of-the-art single-error-bounded approaches. Parallel experiments with up to 1, 024 cores and ~ 600 GB data in total show that our approach yields 1.36× and 2.52× performance over existing approaches in writing to and reading from persistent storage systems, respectively.

Liang, Xin↗
DOE OSTI2019

The MAVRIC-Shift Sequence in SCALE for Radiation Transport and Shielding Calculations with Automated Variance Reduction and Parallel Computing

A new MAVRIC-Shift sequence has been implemented and tested within the SCALE Code System to provide parallel computing capabilities for radiation transport and shielding analysis with automated variance reduction. This new sequence provides the most widely used capabilities of the MAVRIC sequence and also features the highly scalable Shift Monte Carlo solver, thus enabling faster time-to-solution when run on multiple cores. This report provides a summary of the theory of variance reduction approaches in MAVRIC and the integration of Shift into the MAVRIC sequence of SCALE. Similarities and differences in methodologies between the traditional MAVRIC sequence and the new MAVRIC-Shift sequence are discussed. Validation cases are presented with models of radiation shielding experiments and verification is provided with a series of practical application cases of interest to the US Nuclear Regulatory Commission, the sponsors of this work, including spent nuclear fuel transportation and storage systems.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2024

Increased accuracy of multiphysics simulations through flexible execution, transient algorithms, and modular physics

The MOOSE framework is a foundational capability used by the NEAMS program to create over 15 different simulation tools for advanced nuclear reactors. Due to MOOSE’s broad use, improvements to the framework in support of modeling and simulation goals are critical to the program. Such improvements can take many forms, including optimization, improved user experience, streamlined application programming interfaces (APIs), parallelism, and new capabilities. The work described in this report was conducted in direct support of the simulation tools and has already been deployed. The capabilities were implemented in the same order as they are covered in this report: multiple time integrators in the same input file, initial design of framework Components, an input file Application block, extension of NetGen to 3D geometries in MOOSE, and deployment of executors in the multi-system paradigm. These five additions are fundamental capabilities that will be leveraged by many NEAMS applications.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2023

PhytoOracle: Scalable, modular phenomics data processing pipelines

As phenomics data volume and dimensionality increase due to advancements in sensor technology, there is an urgent need to develop and implement scalable data processing pipelines. Current phenomics data processing pipelines lack modularity, extensibility, and processing distribution across sensor modalities and phenotyping platforms. To address these challenges, we developed PhytoOracle (PO), a suite of modular, scalable pipelines for processing large volumes of field phenomics RGB, thermal, PSII chlorophyll fluorescence 2D images, and 3D point clouds. PhytoOracle aims to ( i ) improve data processing efficiency; ( ii ) provide an extensible, reproducible computing framework; and ( iii ) enable data fusion of multi-modal phenomics data. PhytoOracle integrates open-source distributed computing frameworks for parallel processing on high-performance computing, cloud, and local computing environments. Each pipeline component is available as a standalone container, providing transferability, extensibility, and reproducibility. The PO pipeline extracts and associates individual plant traits across sensor modalities and collection time points, representing a unique multi-system approach to addressing the genotype-phenotype gap. To date, PO supports lettuce and sorghum phenotypic trait extraction, with a goal of widening the range of supported species in the future. At the maximum number of cores tested in this study (1,024 cores), PO processing times were: 235 minutes for 9,270 RGB images (140.7 GB), 235 minutes for 9,270 thermal images (5.4 GB), and 13 minutes for 39,678 PSII images (86.2 GB). These processing times represent end-to-end processing, from raw data to fully processed numerical phenotypic trait data. Repeatability values of 0.39-0.95 (bounding area), 0.81-0.95 (axis-aligned bounding volume), 0.79-0.94 (oriented bounding volume), 0.83-0.95 (plant height), and 0.81-0.95 (number of points) were observed in Field Scanalyzer data. We also show the ability of PO to process drone data with a repeatability of 0.55-0.95 (bounding area).

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2021

BAWLD-CH 4 : a comprehensive dataset of methane fluxes from boreal and arctic ecosystems

Methane (CH 4 ) emissions from the boreal and arctic region are globally significant and highly sensitive to climate change. There is currently a wide range in estimates of high-latitude annual CH 4 fluxes, where estimates based on land cover inventories and empirical CH 4 flux data or process models (bottom-up approaches) generally are greater than atmospheric inversions (top-down approaches). A limitation of bottom-up approaches has been the lack of harmonization between inventories of site-level CH 4 flux data and the land cover classes present in high-latitude spatial datasets. Here we present a comprehensive dataset of small-scale, surface CH 4 flux data from 540 terrestrial sites (wetland and non-wetland) and 1247 aquatic sites (lakes and ponds), compiled from 189 studies. The Boreal–Arctic Wetland and Lake Methane Dataset (BAWLD-CH 4 ) was constructed in parallel with a compatible land cover dataset, sharing the same land cover classes to enable refined bottom-up assessments. BAWLD-CH 4 includes information on site-level CH 4 fluxes but also on study design (measurement method, timing, and frequency) and site characteristics (vegetation, climate, hydrology, soil, and sediment types, permafrost conditions, lake size and depth, and our determination of land cover class). The different land cover classes had distinct CH 4 fluxes, resulting from definitions that were either based on or co-varied with key environmental controls. Fluxes of CH 4 from terrestrial ecosystems were primarily influenced by water table position, soil temperature, and vegetation composition, while CH 4 fluxes from aquatic ecosystems were primarily influenced by water temperature, lake size, and lake genesis. Models could explain more of the between-site variability in CH 4 fluxes for terrestrial than aquatic ecosystems, likely due to both less precise assessments of lake CH 4 fluxes and fewer consistently reported lake site characteristics. Analysis of BAWLD-CH 4 identified both land cover classes and regions within the boreal and arctic domain, where future studies should be focused, alongside methodological approaches. Overall, BAWLD-CH 4 provides a comprehensive dataset of CH 4 emissions from high-latitude ecosystems that are useful for identifying research opportunities, for comparison against new field data, and model parameterization or validation.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2016

Adaptive Performance-Constrained in Situ Visualization of Atmospheic Simulations

While many parallel visualization tools now provide in situ visualization capabilities, the trend has been to feed such tools with large amounts of unprocessed output data and let them render everything at the highest possible resolution. This leads to an increased run time of simulations that still have to complete within a fixed-length job allocation. In this paper, we tackle the challenge of enabling in situ visualization under performance constraints. Our approach shuffles data across processes according to its content and filters out part of it in order to feed a visualization pipeline with only a reorganized subset of the data produced by the simulation. Our framework leverages fast, generic evaluation procedures to score blocks of data, using information theory, statistics, and linear algebra. It monitors its own performance and adapts dynamically to achieve appropriate visual fidelity within predefined performance constraints. Experiments on the Blue Waters supercomputer with the CM1 simulation show that our approach enables a 5 speedup with respect to the initial visualization pipeline and is able to meet performance constraints.

54 ENVIRONMENTAL SCIENCES↗
DOE OSTI2021

An optimized FM-index library for nucleotide and amino acid search

Abstract Background Pattern matching is a key step in a variety of biological sequence analysis pipelines. The FM-index is a compressed data structure for pattern matching, with search run time that is independent of the length of the database text. Implementation of the FM-index is reasonably complicated, so that increased adoption will be aided by the availability of a fast and flexible FM-index library. Results We present AvxWindowedFMindex (AWFM-index), a lightweight, open-source, thread-parallel FM-index library written in C that is optimized for indexing nucleotide and amino acid sequences. AWFM-index introduces a new approach to storing FM-index data in a strided bit-vector format that enables extremely efficient computation of the FM-index occurrence function via AVX2 bitwise instructions, and combines this with optional on-disk storage of the index’s suffix array and a cache-efficient lookup table for partial k-mer searches. The AWFM-index performs exact match count and locate queries faster than SeqAn3’s FM-index implementation across a range of comparable memory footprints. When optimized for speed, AWFM-index is $$\sim $$ ∼ 2–4x faster than SeqAn3 for nucleotide search, and $$\sim $$ ∼ 2–6x faster for amino acid search; it is also $$\sim $$ ∼ 4x faster with similar memory footprint when storing the suffix array in on-disk SSD storage. Conclusions AWFM-index is easy to incorporate into bioinformatics software, offers run-time performance parameterization, and provides clients with FM-index functionality at both a high-level (count or locate all instances of a query string) and low-level (step-wise control of the FM-index backward-search process). The open-source library is available for download at https://github.com/TravisWheelerLab/AvxWindowFmIndex.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2020

Particlization in fluid dynamical simulations of heavy-ion collisions: The IS3D module

The IS3D particlization module simulates the emission of hadrons from heavy-ion collisions via Monte-Carlo sampling of the Cooper–Frye formula which converts fluid dynamical information into local phase-space distributions for hadrons. The code package includes multiple choices for the non-equilibrium correction to these distribution functions: the 14-moment approximation, first-order Chapman–Enskog expansion, and two types of modified equilibrium distributions. This makes it possible to explore to what extent heavy-ion experimental data are sensitive to different choices for δf n , presently the main source of theoretical uncertainty in the particlization stage. Here, we validate our particle sampler with a high degree of precision by generating several million hadron emission events from a longitudinally boost-invariant hypersurface and comparing the event-averaged particle spectra and space–time distributions to the Cooper–Frye formula.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
DOE OSTI2015

Evaluating the Efficacy of Wavelet Configurations on Turbulent-Flow Data

I/O is increasingly becoming a significant constraint for simulation codes and visualization tools on modern supercomputers. Data compression is an attractive workaround, and, in particular, wavelets provide a promising solution. However, wavelets can be applied in multiple configurations, and the variations in configuration impact accuracy, storage cost, and execution time. While the variation in these factors over wavelet configurations have been explored in image processing, they are not well understood for visualization and analysis of scientific data. To illuminate this issue, we evaluate multiple wavelet configurations on turbulent-flow data. Our approach is to repeat established analysis routines on uncompressed and lossy-compressed versions of a data set, and then quantitatively compare their outcomes. Our findings show that accuracy varies greatly based on wavelet configuration, while storage cost and execution time vary less. Overall, our study provides new insights for simulation analysts and visualization experts, who need to make tradeoffs between accuracy, storage cost, and execution time.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

QM/MM investigation of the concentration effects on the second-order nonlinear optical responses of solutions

A multiscale approach combining quantum mechanics (QM) and molecular mechanics methods has been employed to investigate the effects of solute-solute interactions and therefore of concentration on the first hyperpolarizability of solutions of nitrobenzene in benzene. First, spatial distributions of solute and solvent molecules are generated using Monte Carlo simulations where the intermolecular interactions are described using the Lennard-Jones potentials and Coulomb terms. Then, a reduced number of statistically-uncorrelated configurations are sampled and submitted to time-dependent Hartree-Fock calculations of the first hyperpolarizability. When only one molecule is described quantum-mechanically and is embedded in the electrostatic polarization field of the solution described by point charges, β{sub HRS} and β{sub //} as well as the depolarization ratio increase in parallel with the concentration in nitrobenzene. This effect is attributed to the increase of the polarization field associated with the presence of polar nitrobenzene molecules in the surrounding. Then, the first solvation shell is considered explicitly in the QM calculation to address solute-solute interactions effects. When the number of nitrobenzenes in the first solvation shell increases, β{sub HRS} and β{sub //} normalized to the number of nitrobenzene molecules decrease and this decrease attains roughly 50% when there are 3 nitrobenzene molecules in the first solvation shell. These drastic reductions of the first hyperpolarizability result from (partial) centro-symmetric arrangements between the nitrobenzene molecules, as supported by the relationship between β and the angle between the nitrobenzene charge transfer axes. Moreover, these β decreases originate mostly from the reduction of the dipolar β component, whereas the octupolar one is rather constant as a function of the nitrobenzene concentration.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2026

FullWave — A Full Wave Parallel Code for Modeling RF Fields in Hot Tokamak Plasma

FullWave is a computer code that simulates how radio-frequency (RF) waves travel and deposit energy in the hot plasma inside a fusion reactor. RF waves are used to heat the plasma and drive electrical current, which is essential for sustaining fusion reactions. The code uses a new algorithm that can handle much finer spatial detail than previous codes — more than 100 times finer — while running efficiently on national supercomputers. It incorporates a detailed physics model that captures subtle kinetic effects important for accurate prediction of wave behavior. Under this project, FullWave was extended to cover multiple RF frequency ranges relevant to present and future tokamaks, and validated against experimental parameters from the DIII-D tokamak at General Atomics. Results were published in peer-reviewed journal articles.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗