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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 433 records · Page 24
All sourcesNASA NTRSDOE OSTI
DOE OSTI2015

Ordering Traces Logically to Identify Lateness in Message Passing Programs

Event traces are valuable for understanding the behavior of parallel programs. However, automatically analyzing a large parallel trace is difficult, especially without a specific objective. We aid this endeavor by extracting a trace's logical structure, an ordering of trace events derived from happened-before relationships, while taking into account developer intent. Using this structure, we can calculate an operation's delay relative to its peers on other processes. The logical structure also serves as a platform for comparing and clustering processes as well as highlighting communication patterns in a trace visualization. We present an algorithm for determining this idealized logical structure from traces of message passing programs, and we develop metrics to quantify delays and differences among processes. We implement our techniques in Ravel, a parallel trace visualization tool that displays both logical and physical timelines. Rather than showing the duration of each operation, we display where delays begin and end, and how they propagate. As a result, we apply our approach to the traces of several message passing applications, demonstrating the accuracy of our extracted structure and its utility in analyzing these codes.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2013

Population of SOHO/STEREO Kreutz sungrazers and the arrival of comet C/2011 W3 (Lovejoy)

We examine properties of the population of SOHO/STEREO (dwarf) Kreutz sungrazing comets from 2004 to 2013, including the arrival rates, peculiar gaps, and a potential relationship to the spectacular comet C/2011 W3 (Lovejoy). Selection effects, influencing the observed distribution, are largely absent among bright dwarf sungrazers, whose temporal sequence implies the presence of a swarm, with objects brighter at maximum than an apparent magnitude of 3 arriving at a peak rate of ∼4.6 yr{sup –1} in late 2010, while those brighter than magnitude 2 arrived at a peak rate of ∼4.3 yr{sup –1} in early 2011, both a few times the pre-swarm rate. The entire population of SOHO/STEREO Kreutz sungrazers also peaked about one year before the appearance of C/2011 W3. Orbital data show, however, that a great majority of bright dwarf sungrazers moved in paths similar to that of comet C/1843 D1, deviating 10° or more from the orbit of C/2011 W3 in the angular elements. The evidence from the swarm and the overall elevated arrival rates suggests the existence of a fragmented sizable sungrazer that shortly preceded C/2011 W3 but was independent of it. On the other hand, these findings represent another warning signal that the expected 21st century cluster of spectacular Kreutz comets is on its way to perihelion, to arrive during the coming decades. It is only in this sense that we find a parallel link between C/2011 W3 and the spikes in the population of SOHO/STEREO Kreutz sungrazers.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Whistler mode waves and the electron heat flux in the solar wind: cluster observations

The nature of the magnetic field fluctuations in the solar wind between the ion and electron scales is still under debate. Using the Cluster/STAFF instrument, we make a survey of the power spectral density and of the polarization of these fluctuations at frequencies f in [1, 400] Hz, during five years (2001-2005), when Cluster was in the free solar wind. In ∼10% of the selected data, we observe narrowband, right-handed, circularly polarized fluctuations, with wave vectors quasi-parallel to the mean magnetic field, superimposed on the spectrum of the permanent background turbulence. We interpret these coherent fluctuations as whistler mode waves. The lifetime of these waves varies between a few seconds and several hours. Here, we present, for the first time, an analysis of long-lived whistler waves, i.e., lasting more than five minutes. We find several necessary (but not sufficient) conditions for the observation of whistler waves, mainly a low level of background turbulence, a slow wind, a relatively large electron heat flux, and a low electron collision frequency. When the electron parallel beta factor β {sub e∥} is larger than 3, the whistler waves are seen along the heat flux threshold of the whistler heat flux instability. The presence of such whistler waves confirms that the whistler heat flux instability contributes to the regulation of the solar wind heat flux, at least for β {sub e∥} ≥ 3, in slow wind at 1 AU.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

Chicken Production and Human Clinical Escherichia coli Isolates Differ in Their Carriage of Antimicrobial Resistance and Virulence Factors

Contamination of food animal products by Escherichia coli is a leading cause of foodborne disease outbreaks, hospitalizations, and deaths in humans. Chicken is the most consumed meat both in the United States and across the globe according to the U.S. Department of Agriculture. Although E. coli is a ubiquitous commensal bacterium of the guts of humans and animals, its ability to acquire antimicrobial resistance (AMR) genes and virulence factors (VFs) can lead to the emergence of pathogenic strains that are resistant to critically important antibiotics. Thus, it is important to identify the genetic factors that contribute to the virulence and AMR of E. coli. In this study, we performed in-depth genomic evaluation of AMR genes and VFs of E. coli genomes available through the National Antimicrobial Resistance Monitoring System GenomeTrackr database. Our objective was to determine the genetic relatedness of chicken production isolates and human clinical isolates. To achieve this aim, we first developed a massively parallel analytical pipeline (Reads2Resistome) to accurately characterize the resistome of each E. coli genome, including the AMR genes and VFs harbored. We used random forests and hierarchical clustering to show that AMR genes and VFs are sufficient to classify isolates into different pathogenic phylogroups and host origin. We found that the presence of key type III secretion system and AMR genes differentiated human clinical isolates from chicken production isolates. These results further improve our understanding of the interconnected role AMR genes and VFs play in shaping the evolution of pathogenic E. coli strains.

59 BASIC BIOLOGICAL SCIENCES↗
DOE OSTI2013

National Computational Infrastructure for LatticeGauge Theory SciDAC-2 Closeout Report

As part of the reliability project work, researchers from Vanderbilt University, Fermi National Laboratory and Illinois Institute of technology developed a real-time cluster fault-tolerant cluster monitoring framework. The goal for the scientific workflow project is to investigate and develop domain-specific workflow tools for LQCD to help effectively orchestrate, in parallel, computational campaigns consisting of many loosely-coupled batch processing jobs.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

THE ACS FORNAX CLUSTER SURVEY. VI. THE NUCLEI OF EARLY-TYPE GALAXIES IN THE FORNAX CLUSTER

The Advanced Camera for Surveys (ACS) Fornax Cluster Survey is a Hubble Space Telescope program to image 43 early-type galaxies in the Fornax cluster, using the F475W and F850LP bandpasses of the ACS. We employ both one-dimensional and two-dimensional techniques to characterize the properties of the stellar nuclei in these galaxies, defined as the central 'luminosity excesses', relative to a Sersic model fitted to the underlying host. We find 72% {+-} 13% of our sample (31 galaxies) to be nucleated, with only three of the nuclei offset by more than 0.''5 from their galaxy photocenter, and with the majority of nuclei having colors bluer than their hosts. The nuclei are observed to be larger, and brighter, than typical Fornax globular clusters and to follow different structural scaling relations. A comparison of our results to those from the ACS Virgo Cluster Survey reveals striking similarities in the properties of the nuclei belonging to these different environments. We briefly review a variety of proposed formation models and conclude that, for the low-mass galaxies in our sample, the most important mechanism for nucleus growth is probably infall of star clusters through dynamical friction, while for higher mass galaxies, gas accretion triggered by mergers, accretions, and tidal torques is likely to dominate, with the relative importance of these two processes varying smoothly as a function of galaxy mass. Some intermediate-mass galaxies in our sample show a complexity in their inner structure that may be the signature of the 'hybrid nuclei' that arose through parallel formation channels.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2025

A Versatile Simulated Data Transport Layer for in Situ Workflows Performance Evaluation

In situ processing does not only allow scientific applications to face the explosion in data volume and velocity but also to address the time constraints of many simulation-analysis workflows by providing scientists with early insights about their applications at runtime. Multiple frameworks implement the concept of a data transport layer (DTL) to enable such in situ workflows. These tools are very versatile, directly or indirectly access the data generated on the same node, another node of the same compute cluster, or a completely distinct node, and allow data publishers and subscribers to run on the same computing resources or not. This versatility puts on researchers the onus of taking key decisions related to resource allocation and how to transport data to ensure the most efficient execution of their in situ workflows. However, domain scientists and workflow practitioners lack the appropriate tools to assess the respective performance of particular design and deployment options. In this paper we introduce a versatile simulated DTL designed to provide researchers with insights on the respective performance of different execution scenarios of in situ workflows. This open-source, standalone library builds on the SimGrid toolkit and can be linked to any SimGrid-based simulator. It facilitates the evaluation of the performance behavior, at scale, of different data transport configurations and the study of the effects of resource allocation strategies. We demonstrate the scalability, versatility, and accuracy of this simulated DTL by reproducing the execution of two synthetic benchmarks and of a real-world in situ workflow composed of an MPI application and a parallel data analysis. Results of simulations run on a single core show that the proposed library can simulate the interactions of tens of thousands of simulated processes deployed on two interconnected commodity clusters in a few seconds, and the execution by a thousand simulated processes of an in situ workflow in less than three minutes.

Suter, Fred [ORNL] (ORCID:0000000319021955)↗
DOE OSTI2020

GPU-acceleration of the ELPA2 distributed eigensolver for dense symmetric and hermitian eigenproblems

The solution of eigenproblems is often a key computational bottleneck that limits the tractable system size of numerical algorithms, among them electronic structure theory in chemistry and in condensed matter physics. Large eigenproblems can easily exceed the capacity of a single compute node, thus must be solved on distributed-memory parallel computers. We here present GPU-oriented optimizations of the ELPA two-stage tridiagonalization eigensolver (ELPA2). On top of cuBLAS-based GPU offloading, we add a CUDA kernel to speed up the back-transformation of eigenvectors, which can be the computationally most expensive part of the two-stage tridiagonalization algorithm. Furthermore, we benchmark the performance of this GPU-accelerated eigensolver on two hybrid CPU–GPU architectures, namely a compute cluster based on Intel Xeon Gold CPUs and NVIDIA Volta GPUs, and the Summit supercomputer based on IBM POWER9 CPUs and NVIDIA Volta GPUs. Consistent with previous benchmarks on CPU-only architectures, the GPU-accelerated two-stage solver exhibits a parallel performance superior to the one-stage counterpart. Finally, we demonstrate the performance of the GPU-accelerated eigensolver developed in this work for routine semi-local KS-DFT calculations comprising thousands of atoms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

A New Configuration of Paralleled Modular ANPC Multilevel Converter Controlled by an Improved Modulation Method for 1 MHz, 1 MW EV Charger

In this work, a new configuration of the modular multilevel converter (MLC) based on the parallel connection of three-level active-neutral-point-clamped (3L-ANPC) cells as well as its improved modulation method is proposed for 1 MHz, 1 MW electric vehicle (EV) megacharger. In the proposed paralleled modular ANPC-MLC, only six high-frequency silicon carbide (SiC) power switches operating at 333 kHz are required to generate 1 MHz switching frequency spectrum. Moreover, the operating voltage of all power devices is halved, the magnitude of the first switching frequency harmonic cluster is decreased by the factor of five, and the load current is equally distributed between the 3L-ANPC legs by employing the proposed improved modulation method. Hence, the modularity, efficiency, and power density of the proposed converter are notably increased, whereas the value of passive components and the overall switching loss are remarkably decreased. In addition, an optimized design of the one 3L-ANPC cell of the proposed paralleled modular ANPC-MLC for 1 MHz, 1MW EV megacharger using Ansys SIwave, Icepak, and Q3D finite element method platforms is presented and analyzed in detail. The provided experimental results of the down-scaled setup verify the feasibility and viability of the proposed configuration as well as its improved switching pattern.

42 ENGINEERING↗
DOE OSTI2024

Impact of Iron Species Dispersion on Fe/ZSM–5 Catalyst Performance for Methane Dehydroaromatization (MDA)

Methane dehydroaromatization (MDA) is one of the most promising technologies for directly transforming methane into aromatics. Unlike the extensively investigated Mo/ZSM-5 catalysts, the structure and, consequently, the catalytic activity of Fe/ZSM-5 are markedly influenced by the method of preparation, as shown here. In this study, we prepared 2 % and 4 % Fe/ZSM-5 catalysts via wet impregnation (WI) and incipient wetness impregnation (IWI). Characterizations (XRD, STEM, UV-Vis, NH 3 -TPD and H 2 -TPR) reveal that 2 %Fe-WI mainly possesses isolated or low-polymerized Fe species within zeolite channels, leading to a rapid activation and a higher benzene yield due to the faster reduction to iron suboxides under MDA conditions. In contrast, 2 %Fe-IWI contains bulk iron oxide aggregates, resulting in a slower activation as these aggregates transform into iron carbide through successive reduction and carbonization. Here, a deactivation kinetic study applied to the 2 % catalysts further demonstrates the quantitative relation between Fe site isolation and catalytic activity. Although both 4 % catalysts inevitably form sizable iron oxide clusters and particles due to the high Fe/Al ratio, similar trends are noted, with the WI catalysts exhibiting a shorter induction/activation period and a higher yield of benzene, paralleling observations made with 2 % catalysts.

03 NATURAL GAS↗
DOE OSTI2015

Resident Block-Structured Adaptive Mesh Refinement on Thousands of Graphics Processing Units, In: 2015 44th International Conference on Parallel Processing

Block-structured adaptive mesh refinement (AMR) is a technique that can be used when solving partial differential equations to reduce the number of cells necessary to achieve the required accuracy in areas of interest. These areas (shock fronts, material interfaces, etc.) are recursively covered with finer mesh patches that are grouped into a hierarchy of refinement levels. Despite the potential for large savings in computational requirements and memory usage without a corresponding reduction in accuracy, AMR adds overhead in managing the mesh hierarchy, adding complex communication and data movement requirements to a simulation. In this paper, we describe the design and implementation of a resident GPU-based AMR library, including: the classes used to manage data on a mesh patch, the routines used for transferring data between GPUs on different nodes, and the data-parallel operators developed to coarsen and refine mesh data. We validate the performance and accuracy of our implementation using three test problems and two architectures: an 8 node cluster, and 4,196 nodes of Oak Ridge National Laboratory's Titan supercomputer. Our GPU-based AMR hydrodynamics code performs up to 4.87× faster than the CPU-based implementation, and is scalable on 4,196 K20x GPUs using a combination of MPI and CUDA.

Computer Science↗
DOE OSTI2012

Accelerating Quantum Monte Carlo Simulations of Real Materials on GPU Clusters

More accurate than mean-field methods and more scalable than quantum chemical methods, continuum quantum Monte Carlo (QMC) is an invaluable tool for predicting the properties of matter from fundamental principles. Because QMC algorithms offer multiple forms of parallelism, they're ideal candidates for acceleration in the many-core paradigm.

Computer Science↗
DOE OSTI2013

Topological size effect in tin-dioxide cluster films produced by reactive sputtering

The optical properties of tin-dioxide nanofilms produced by reactive sputtering are studied by the internal reflection technique and modulation polarimetry. The angular and spectral characteristics of the reflection coefficients R{sub s}{sup 2} and R{sub p}{sup 2}are studied for linear-polarized radiations, for which the wave electric field is, correspondingly, orthogonal and parallel to the plane of incidence. The characteristics of the physical difference between the reflection coefficients, {rho} = R{sub s}{sup 2}-R{sub p}{sup 2}, are studied as well. From the experimental results, it follows that (i) the doping-induced finite conductivity of the film brings about the appearance of surface plasmon resonance; (ii) the shape of the spectral and angular characteristics of the parameter {rho} is indicative of the cluster structure of the film, which is in agreement with the phase topology data obtained by atomic force microscopy; and (iii) the nonspherical shape of the clusters is responsible for the splitting of resonances and for the dependence of their parameters on the angle of incidence, which defines the topological size effect.

36 MATERIALS SCIENCE↗
DOE OSTI2012

Distributing Power Grid State Estimation on HPC Clusters A System Architecture Prototype

The future power grid is expected to further expand with highly distributed energy sources and smart loads. The increased size and complexity lead to increased burden on existing computational resources in energy control centers. Thus the need to perform real-time assessment on such systems entails efficient means to distribute centralized functions such as state estimation in the power system. In this paper, we present our early prototype of a system architecture that connects distributed state estimators individually running parallel programs to solve non-linear estimation procedure. The prototype consists of a middleware and data processing toolkits that allows data exchange in the distributed state estimation. We build a test case based on the IEEE 118 bus system and partition the state estimation of the whole system model to available HPC clusters. The measurement from the testbed demonstrates the low overhead of our solution.

Distributed architecture↗
DOE OSTI2015

UV insights into the complex populations of M87 globular clusters

We have imaged with Hubble Space Telescope WFC3/UVIS the central 2.7' x 2.7' region of the giant elliptical galaxy M87, using the ultraviolet filter F275W. In combination with archival ACS/WFC data taken through the F606W and F814W filters, covering the same field, we have constructed integrated-light UV–optical colors and magnitudes for 1460 objects, most of which are believed to be globular clusters (GCs) belonging to M87. The purpose was to ascertain whether the multiple-populations syndrome, ubiquitous among Galactic GCs, also exists among the M87 family of clusters. To achieve this goal, we sought those GCs with exceptionally blue UV-to-optical colors because helium-enriched sub-populations produce a horizontal-branch morphology that is well populated at high effective temperature. For comparison, integrated, synthetic UV–optical and purely optical colors and magnitudes have been constructed for 45 Galactic GCs, starting from individual-star photometry obtained with the same instruments and the same filters. We identify a small group of M87 clusters exhibiting a radial UV–optical color gradient, representing our best candidate GCs hosting multiple populations with extreme helium content. We also find that the central spatial distribution of the bluer GCs is flattened in a direction parallel to the jet, while the distribution of redder GCs is more spherical. We release to the astronomical community our photometric catalog in F275W, F606W, and F814W bands and the high-quality image stacks in the same bands.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2023

A Robust Parallel Distributed State Estimation for Large Scale Distribution Systems

The growing need and interest in real-time monitoring of large distribution networks motivated by the rapid population of renewable sources, EVs and etc. demand a computationally efficient state estimation framework. Furthermore, this paper presents an improved computational framework for implementing a robust state estimator using a multi-core processor. The main contribution of the paper is the proposed computational framework along with two partitioning strategies which enable fast and robust state estimation for large scale radial and/or meshed distribution systems. Formulation of the proposed method and its implementation are described in detail. Performance of the estimator is tested by simulations first using a small 84-bus radial distribution system. Then the method’s scalability is demonstrated by simulations on two very large scale distribution networks one configured radially and the other meshed each containing over 12,500 buses.

42 ENGINEERING↗
DOE OSTI2012

A Multi-State Single-Molecule Switch Actuated by Rotation of an Encapsulated Cluster within a Fullerene Cage

We demonstrate a single-molecule switch based on tunneling electron-driven rotation of a triangular Sc₃N cluster within an icosahedral C 80 fullerene cage among three pairs of enantiomorphic configura-tions. Scanning tunneling microscopy imaging of switching within single molecules and electronic structure theory identify the conformational isomers and their isomerization pathways. Bias-dependent actionspectra and modeling identify the antisymmetric stretch vibration of Sc 3N cluster to be the gateway for energy transfer from the tunneling electrons to the cluster rotation. Hierarchical switching of conductivity through the internal cluster motion among multiple stationary states while maintaining a constant shape, is advantageous for the integration of endohedral fullerene-based single-molecule memory and logic devices into parallel molecular computing arc.

Environmental Molecular Sciences Laboratory↗
DOE OSTI2015

Performance upgrades to the MCNP6 burnup capability for large scale depletion calculations

The first MCNP based inline Monte Carlo depletion capability was officially released from the Radiation Safety Information and Computational Center as MCNPX 2.6.0. With the merger of MCNPX and MCNP5, MCNP6 combined the capability of both simulation tools, as well as providing new advanced technology, in a single radiation transport code. The new MCNP6 depletion capability was first showcased at the International Congress for Advancements in Nuclear Power Plants (ICAPP) meeting in 2012. At that conference the new capabilities addressed included the combined distributive and shared memory parallel architecture for the burnup capability, improved memory management, physics enhancements, and new predictability as compared to the H.B Robinson Benchmark. At Los Alamos National Laboratory, a special purpose cluster named “tebow,” was constructed such to maximize available RAM per CPU, as well as leveraging swap space with solid state hard drives, to allow larger scale depletion calculations (allowing for significantly more burnable regions than previously examined). As the MCNP6 burnup capability was scaled to larger numbers of burnable regions, a noticeable slowdown was realized.This paper details two specific computational performance strategies for improving calculation speedup: (1) retrieving cross sections during transport; and (2) tallying mechanisms specific to burnup in MCNP. To combat this slowdown new performance upgrades were developed and integrated into MCNP6 1.2.

42 ENGINEERING↗