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At least 595 records · Page 33

Pooling Data Improves Multimodel IDF Estimates over Median-Based IDF Estimates: Analysis over the Susquehanna and Florida

Traditional multimodel methods for estimating future changes in precipitation intensity, duration, and frequency (IDF) curves rely on mean or median of models’ IDF estimates. Such multimodel estimates are impaired by large estimation uncertainty, shadowing their efficacy in planning efforts. Here, assuming that each climate model is one representation of the underlying data generating process, i.e., the Earth system, we propose a novel extension of current methods through pooling model data: (i) evaluate performance of climate models in simulating the spatial and temporal variability of the observed annual maximum precipitation (AMP), (ii) bias-correct and pool historical and future AMP data of reasonably performing models, and (iii) compute IDF estimates in a nonstationary framework from pooled historical and future model data. Pooling enhances fitting of the extreme value distribution to the data and assumes that data from reasonably performing models represent samples from the “true” underlying data generating distribution. Through Monte Carlo simulations with synthetic data, we show that return periods derived from pooled data have smaller biases and lesser uncertainty than those derived from ensembles of individual model data. We apply this method to NA-CORDEX models to estimate changes in 24-h precipitation intensity–frequency (PIF) estimates over the Susquehanna watershed and Florida peninsula. Our approach identifies significant future changes at more stations compared to median-based PIF estimates. The analysis suggests that almost all stations over the Susquehanna and at least two-thirds of the stations over the Florida peninsula will observe significant increases in 24-h precipitation for 2–100-yr return periods.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

A digitally reconstructed radiograph algorithm calculated from first principles

Purpose: To develop an algorithm for computing realistic digitally reconstructed radiographs (DRRs) that match real cone-beam CT (CBCT) projections with no artificial adjustments. Methods: The authors used measured attenuation data from cone-beam CT projection radiographs of different materials to obtain a function to convert CT number to linear attenuation coefficient (LAC). The effects of scatter, beam hardening, and veiling glare were first removed from the attenuation data. Using this conversion function the authors calculated the line integral of LAC through a CT along rays connecting the radiation source and detector pixels with a ray-tracing algorithm, producing raw DRRs. The effects of scatter, beam hardening, and veiling glare were then included in the DRRs through postprocessing. Results: The authors compared actual CBCT projections to DRRs produced with all corrections (scatter, beam hardening, and veiling glare) and to uncorrected DRRs. Algorithm accuracy was assessed through visual comparison of projections and DRRs, pixel intensity comparisons, intensity histogram comparisons, and correlation plots of DRR-to-projection pixel intensities. In general, the fully corrected algorithm provided a small but nontrivial improvement in accuracy over the uncorrected algorithm. The authors also investigated both measurement- and computation-based methods for determining the beam hardening correction, and found the computation-based method to be superior, as it accounted for nonuniform bowtie filter thickness. The authors benchmarked the algorithm for speed and found that it produced DRRs in about 0.35 s for full detector and CT resolution at a ray step-size of 0.5 mm. Conclusions: The authors have demonstrated a DRR algorithm calculated from first principles that accounts for scatter, beam hardening, and veiling glare in order to produce accurate DRRs. The algorithm is computationally efficient, making it a good candidate for iterative CT reconstruction techniques that require a data fidelity term based on the matching of DRRs and projections.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Rapid retrieval of first-order spatiotemporal distortions for ultrashort laser pulses

High-intensity, ultrashort laser sources are a foundational pillar for High-Energy-Density (HED) physics, and as the repetition-rates of these systems increase, diagnostics must be developed to match their data collection speed. Characterization of any spatiotemporal distortions in the laser pulse is necessary in order to standardize results across facilities. Here, we have previously developed a laser diagnostic called Spatially and Temporally Resolved Intensity and Phase Evaluation Device: Full Information from a Single Hologram, or STRIPED FISH, to measure the full spatiotemporal laser electric field on a single shot. In order to provide rapid feedback, we here adapt the STRIPED FISH retrieval algorithm, which typically has computation times of up to 30 minutes due to the high spatial resolution of the device and its retrieval of the complete four-dimensional pulse field, to distill the key electric field quantities into a handful of scalars for rapid assessment of the pulse's first order distortions. Here, our new, rapid non-iterative retrieval algorithm is validated with simulated and experimental data, and it provides, within seconds, the same first-order information as given by the full analysis. This algorithm is suitable for on-shot assessment of spatiotemporal distortions and can be adapted to assess high repetition-rate laser quality in HED experiments.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Energy-Efficient and Resilient Infrastructure: Simulation, Validation, and Installation

Advanced, high-performance computing at the National Renewable Energy Laboratory (NREL) has enabled access to vast data resources with cutting-edge software techniques to understand, design, plan for, and maintain energy-efficient and resilient infrastructure. We have focused on cities and airports, but the technology we have developed will easily translate to seaports, inland ports, military installations, or other complex and large-scale energy-intensive systems. We can digitally simulate and explore current and future scenarios to make datadriven decisions for optimizing advanced energy systems, transportation and building operations, infrastructure planning and expansion, and battery storage to guide short- and long-term investments, electrification strategies, and integration of new technologies.

Athena↗

Temperature-dependent phonon lifetimes and thermal conductivity of silicon by inelastic neutron scattering and ab initio calculations

In this paper, inelastic neutron scattering on a single crystal of silicon was performed at temperatures from 100 to 1500 K. These experimental data were reduced to obtain phonon spectral intensity at all wave vectors $\overset{→}{Q}$ and frequencies ω in the first Brillouin zone. Thermal broadenings of the phonon peaks were obtained by fitting and by calculating with an iterative ab initio method that uses thermal atom displacements on an ensemble of superlattices. Agreement between the calculated and experimental broadenings was good, with possible discrepancies at the highest temperatures. Distributions of phonon widths versus phonon energy had similar shapes for computation and experiment. These distributions grew with temperature but maintained similar shapes. Parameters from the ab initio calculations were used to obtain the thermal conductivity from the Boltzmann transport equation, which was in good agreement with experimental data. Despite the high group velocities of longitudinal acoustic phonons, their shorter lifetimes reduced their contribution to the thermal conductivity, which was dominated by transverse acoustic modes.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Petascale direct numerical simulation of turbulent combustion—fundamental insights towards predictive models

The advent of petascale computing applied to direct numerical simulation (DNS) of turbulent combustion has transformed our ability to interrogate fine-grained ‘turbulence-chemistry’ interactions in canonical and laboratory configurations. In particular, three-dimensional DNS, at moderate Reynolds numbers and with complex chemistry, is providing unprecedented levels of detail to isolate and reveal fundamental causal relationships between turbulence, mixing and reaction. This information is leading to new physical insight, providing benchmark data for assessing model assumptions, suggesting new closure hypotheses, and providing interpretation of statistics obtained from lower-dimensional measurements. In this paper the various roles of petascale DNS are illustrated through selected examples related to lifted flame stabilization, premixed and stratified flame propagation in intense turbulence, and extinction and reignition in turbulent non-premixed jet flames. Extending the DNS envelope to higher Reynolds numbers, higher pressures, and greater chemical complexity will require exascale computing in the next decade. The future outlook of DNS in terms of challenges and opportunities in this regard are addressed.

Energy & Fuels↗

Designing Energy Efficient Communication Runtime Systems: A View from PGAS Models

As the march to the Exascale computing gains momentum, energy consumption of supercomputers has emerged to be the critical roadblock. While architectural innovations are imperative in achieving computing of this scale, it is largely dependent on the systems software to leverage the architectural innovations. Parallel applications in many computationally intensive domains have been designed to leverage these supercomputers, with legacy two-sided communication semantics using Message Passing Interface. At the same time, Partitioned Global Address Space Models are being designed which provide global address space abstractions and one-sided communication for exploiting data locality and communication optimizations. PGAS models rely on one-sided communication runtime systems for leveraging high-speed networks to achieve best possible performance. In this paper, we present a design for Power Aware One-Sided Communication Library - PASCoL. The proposed design detects communication slack, leverages Dynamic Voltage and Frequency Scaling (DVFS) and Interrupt driven execution to exploit the detected slack for energy efficiency. We implement our design and evaluate it using synthetic benchmarks for one-sided communication primitives, Put, Get and Accumulate and uniformly non-contiguous data transfers. Our performance evaluation indicates that we can achieve significant reduction in energy consumption without performance loss on multiple one-sided communication primitives. The achieved results are close to the theoretical peak available with the experimental test bed.

Vishnu, Abhinav↗

tapir: A tool for topologies, amplitudes, partial fraction decomposition and input for reductions

The demand for precision predictions in the field of high energy physics has dramatically increased over recent years. Experiments conducted at the LHC, as well as precision measurements at the intensity frontier such as Belle II require equally precise theoretical predictions to make full use of the acquired data. To match the experimental precision, second-, third- and, for certain quantities, even higher-order calculations in perturbative quantum field theory are required. To facilitate such calculations, computer software automating as many steps as possible is required. Yet, each calculation poses different challenges and thus, a high level of configurability is required. In this context we present tapir: a tool for identification, manipulation and minimization of Feynman integral families. It is designed to integrate in toolchains based on the computer algebra system FORM, the use of which is common practice in the field. tapir can be used to reduce the complexity of multi-loop problems with cut-filters, topology mapping, partial fraction decomposition and alike. Program Title:tapir CPC Library link to program files:https://doi.org/10.17632/ptc9t46xyn.1 Developer's repository link:https://gitlab.com/tapir-devs/tapir Licensing provisions: GPLv3 Programming language:python 3, C++ Nature of problem: Multi-loop computations require the automatization of a large number of different tasks related to Feynman integral topologies. Among them are the identification and minimization of integral topologies, partial fraction decomposition of topologies in the case of linearly dependent propagators as well as mapping scalar products of loop momenta to scalar functions. Solution method: The minimization of topologies is performed by comparison of their respective Nickel indices [1], even further minimization utilizes Pak's algorithm [2]. To efficiently map scalar products of loop momenta to scalar functions FORM [3] code is generated. Additional comments including restrictions and unusual features: Minimization based on Pak's algorithm slows down for many lines and scales. A coarser minimization using the Nickel indices, however, is still possible. [1]B. Nickel, D. Meiron, G.A.J. Baker, Compilation of 2-pt and 4-pt graphs for continuous spin model, Report, University of Guelph, 1977.[2]A. Pak, J. Phys. Conf. Ser. 368 (2012) 012049, https://doi.org/10.1088/1742-6596/368/1/012049, arXiv:1111.0868.[3]B. Ruijl, T. Ueda, J. Vermaseren, FORM version 4.2, arXiv:1707.06453, 7 2017.

72 PHYSICS OF ELEMENTARY PARTICLES AND FIELDS↗

SU-E-T-572: Normal Lung Tissue Sparing in Radiation Therapy for Locally Advanced Non-Small Cell Lung Cancer

Purpose: To compare normal lung-sparing capabilities of three advanced radiation therapy techniques for locally advanced non-small cell lung cancer (LA-NSCLC). Methods: Four-dimensional computed tomography (4DCT) was performed in 10 patients with stage IIIb LA-NSCLC. The internal target volume (ITV); planning target volume (PTV); and organs at risks (OARs) such as spinal cord, total normal lung, heart, and esophagus were delineated for each CT data set. Intensity-modulated radiation therapy (IMRT), Tomohelical-IMRT (TH-IMRT), and TomoDirect-IMRT (TD-IMRT) plans were generated (total prescribed dose, 66 Gy in 33 fractions to the PTV) for each patient. To reduce the normal lung dose, complete and directional block function was applied outside the normal lung far from the target for both TH-IMRT and TD-IMRT, while pseudo- OAR was set in the same region for IMRT. Dosimetric characteristics of the three plans were compared in terms of target coverage, the sparing capability for the OAR, and the normal tissue complication probability (NTCP). Beam delivery efficiency was also compared. Results: TH-IMRT and TD-IMRT provided better target coverage than IMRT plans. Lung volume receiving ≥–30 Gy, mean dose, and NTCP were significant with TH-IMRT than with IMRT (p=0.006), and volume receiving ≥20–30 Gy was lower in TD-IMRT than in IMRT (p<0.05). Compared with IMRT, TH-IMRT had better sparing effect on the spinal cord (Dmax, NTCP) and heart (V45) (p<0.05). NTCP for the spinal cord, V45 and V60 for the heart, and Dmax for the esophagus were significantly lower in TD-IMRT than in IMRT. The monitor units per fraction were clearly smaller for IMRT than for TH-IMRT and TD-IMRT (p=0.006). Conclusion: In LA-NSCLC, TH-IMRT gave superior PTV coverage and OAR sparing compared to IMRT. TH-IMRT provided better control of the lung volume receiving ≥5–30 Gy. The delivery time and monitor units were lower in TD-IMRT than in TH-IMRT.

61 RADIATION PROTECTION AND DOSIMETRY↗

Efficient exascale discretizations: High-order finite element methods

Efficient exploitation of exascale architectures requires rethinking of the numerical algorithms used in many large-scale applications. These architectures favor algorithms that expose ultra fine-grain parallelism and maximize the ratio of floating point operations to energy intensive data movement. One of the few viable approaches to achieve high efficiency in the area of PDE discretizations on unstructured grids is to use matrix-free/partially assembled high-order finite element methods, since these methods can increase the accuracy and/or lower the computational time due to reduced data motion. In this paper we provide an overview of the research and development activities in the Center for Efficient Exascale Discretizations (CEED), a co-design center in the Exascale Computing Project that is focused on the development of next-generation discretization software and algorithms to enable a wide range of finite element applications to run efficiently on future hardware. CEED is a research partnership involving more than 30 computational scientists from two US national labs and five universities, including members of the Nek5000, MFEM, MAGMA and PETSc projects. We discuss the CEED co-design activities based on targeted benchmarks, miniapps and discretization libraries and our work on performance optimizations for large-scale GPU architectures. We also provide a broad overview of research and development activities in areas such as unstructured adaptive mesh refinement algorithms, matrix-free linear solvers, high-order data visualization, and list examples of collaborations with several ECP and external applications.

97 MATHEMATICS AND COMPUTING↗

Seismology in the Cloud: A New Streaming Workflow

Data-intensive research in seismology is experiencing a recent boom, driven in part by large volumes of available data and advances in the growing field of data science. However, there are significant barriers to processing large data volumes, such as long retrieval times from data repositories, complex data management, and limited computational resources. New tools and platforms have reduced the barriers to entry for scientific cluster computing, including the maturation of the commercial cloud as an accessible instrument for research. Here, we build a customized research cluster in the cloud to test a new workflow for large-scale seismic analysis, in which data are processed as a stream (retrieved on-the-fly and acted upon without storing), with data from the Incorporated Research Institutions for Seismology Data Management Center. We use this workflow to deploy a spectral peak detection algorithm over 5.6 TB of compressed continuous seismic data from 2074 stations of the USArray Transportable Array EarthScope network. Using a 50-node cluster in the cloud, we completed the noise survey in 80 hr, with an average data throughput of 1.7 GB per minute. By varying cluster sizes, we find the scaling of our analysis to be sublinear, due to a combination of algorithmic limitations and data center response times. The cloud-based streaming workflow represents an order-of-magnitude increase in acquisition and processing speed compared to a traditional download-store-process workflow, and offers the additional benefits of employing a flexible, accessible, and widely used computing architecture. It is limited, however, due to its reliance on Internet transfer speeds and data center service capacity, and may not work well for repeated analyses or those for which even higher data throughputs are needed. These research applications will require a new class of cloud-native approaches in which both data and analysis are in the cloud.

58 GEOSCIENCES↗

PHASM: A Toolkit for Creating AI Surrogate Models within Legacy Codebases

PHASM (“Parallel Hardware viA Surrogate Models”) is a software toolkit for creating AI-based surrogate models of scientific code. AI-based surrogate models are widely used for creating fast and inverse simulations. PHASM anticipates an additional future use case: adapting legacy code to modern hardware. While data centers are investing in heterogeneous hardware such as GPUs and FPGAs, many established scientific codebases remain unable to take advantage of the hardware’s higher parallelism without undergoing a costly rewrite. An alternative is to train a AI-based surrogate model to mimic computationally intensive functions in the code, and run the surrogate instead. PHASM formalizes a development lifecycle for such surrogate models, including discovering functions amenable to replacement with a surrogate model, predicting the resulting performance, identifying the function’s space of inputs and outputs, binding the model to the code, and managing model versions. A suite of software tools for facilitating these steps was written and validated against a set of model problems.

97 MATHEMATICS AND COMPUTING↗

A Comprehensive System of Energy Intensity Indicators for the U.S.: Methods, Data and Key Trends

This report describes a comprehensive system of energy intensity indicators for the United States that has been developed for the Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) over the past decade. This system of indicators is hierarchical in nature, beginning with detailed indexes of energy intensity for various sectors of the economy, which are ultimately aggregated to an overall energy intensity index for the economy as a whole. The aggregation of energy intensity indexes to higher levels in the hierarchy is performed with a version of the Log Mean Divisia index (LMDI) method. Based upon the data and methods in the system of indicators, the economy-wide energy intensity index shows a decline of about 16% in 2014 relative to a 1985 base year. Discussion of energy intensity indicators for each of the broad end-use sectors of the economy—residential, commercial, industrial, and transportation—is presented in the report. An analysis of recent changes in the efficiency of electricity generation in the U.S. is also included. A detailed appendix describes the data sources and methodology behind the energy intensity indicators for each sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A Comprehensive System of Energy Intensity Indicators for the U.S.: Methods, Data and Key Trends

This report describes a comprehensive system of energy intensity indicators for the United States that has been developed for the Department of Energy’s Office of Energy Efficiency and Renewable Energy (EERE) over the past decade. This system of indicators is hierarchical in nature, beginning with detailed indexes of energy intensity for various sectors of the economy, which are ultimately aggregated to an overall energy intensity index for the economy as a whole. The aggregation of energy intensity indexes to higher levels in the hierarchy is performed with a version of the Log Mean Divisia index (LMDI) method. Based upon the data and methods in the system of indicators, the economy-wide energy intensity index shows a decline of about 16% in 2014 relative to a 1985 base year. Discussion of energy intensity indicators for each of the broad end-use sectors of the economy—residential, commercial, industrial, and transportation—is presented in the report. An analysis of recent changes in the efficiency of electricity generation in the U.S. is also included. A detailed appendix describes the data sources and methodology behind the energy intensity indicators for each sector.

29 ENERGY PLANNING, POLICY, AND ECONOMY↗

A cross-sectional study of the temporal evolution of electricity consumption of six commercial buildings

Current approaches to building efficiency diagnoses include conventional energy audit techniques that can be expensive and time consuming. In contrast, virtual energy audits of readily available 15-minute-interval building electricity consumption are being explored to provide quick, inexpensive, and useful insights into building operation characteristics. A cross sectional analysis of six buildings in two different climate zones provides methods for data cleaning, population-based building comparisons, and relationships (correlations) of weather and electricity consumption. Data cleaning methods have been developed to categorize and appropriately filter or correct anomalous data including outliers, missing data, and erroneous values (resulting in < 0.5% anomalies). The utility of a cross-sectional analysis of a sample set of building's electricity consumption is found through comparisons of baseload, daily consumption variance, and energy use intensity. Correlations of weather and electricity consumption 15-minute interval datasets show important relationships for the heating and cooling seasons using computed correlations of a Time-Specific-Averaged- Ordered Variable (exterior temperature) and corresponding averaged variables (electricity consumption)(TSAOV method). The TSAOV method is unique as it introduces time of day as a third variable while also minimizing randomness in both correlated variables through averaging. This study found that many of the pair-wise linear correlation analyses lacked strong relationships, prompting the development of the new TSAOV method to uncover the causal relationship between electricity and weather. We conclude that a combination of varied HVAC system operations, building thermal mass, plug load use, and building set point temperatures are likely responsible for the poor correlations in the prior studies, while the correlation of time-specific-averaged-ordered temperature and corresponding averaged variables method developed herein adequately accounts for these issues and enables discovery of strong linear pair-wise correlation R values. TSAOV correlations lay the foundation for a new approach to building studies, that mitigates plug load interferences and identifies more accurate insights into weather-energy relationship for all building types. Over all six buildings analyzed the TSAOV method reported very significant average correlations per building of 0.94 to 0.82 in magnitude. Our rigorous statistics-based methods applied to 15- minute-interval electricity data further enables virtual energy audits of buildings to quickly and inexpensively inform energy savings measures.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

On-demand data analytics in HPC environments at leadership computing facilities: Challenges and experiences

Scaling-up scientific data analysis and machine learning algorithms for data-driven discovery is a grand challenge that we face today. Despite the growing need for analysis from science domains that are generating `Big Data' from instruments and simulations, building high-performance analytical workflows of data-intensive algorithms have been daunting because: (i) the `Big Data' hardware and software architecture landscape is constantly evolving, (ii) newer architectures impose new programming models, and (iii) data-parallel kernels of analysis algorithms and their performance facets on different architectures are poorly understood. To address these problems, we have: (i) identified scalable data-parallel kernels of popular data analysis algorithms, (ii) implemented `Mini-Apps' of those kernels using different programming models (e.g. Map Reduce, MPI, etc.), (iii) benchmarked and validated the performance of the kernels in diverse architectures. In this paper, we discuss two of those Mini-Apps and show the execution of principal component analysis built as a workflow of the Mini-Apps. We show that Mini-Apps enable scientists to (i) write domain-specific data analysis code that scales on most HPC hardware and (ii) and offers the ability (most times with over a 10x speed-up) to analyze data sizes 100 times the size of what off-the-shelf desktop/workstations of today can handle.

Harney, John↗

Jipole: A Differentiable ipole-based Code for Radiative Transfer in Curved Spacetimes

Recent imaging of supermassive black holes by the Event Horizon Telescope has relied on exhaustive parameter-space searches, matching observations to large, precomputed libraries of theoretical models. As observational data become increasingly precise, the limitations of this computationally expensive approach grow more acute, creating a pressing need for more efficient methods. In this work, we present Jipole, an automatically differentiable (AD), ipole-based code for radiative transfer in curved spacetimes, designed to compute image gradients with respect to underlying model parameters. These gradients quantify how parameter changes—such as the black hole’s spin or the observer’s inclination—affect the image, enabling more efficient parameter estimation and reducing the number of required images. We validate Jipole against ipole in two analytical tests and then compare pixelwise intensity derivatives from AD with those from finite-difference methods. We then demonstrate the utility of these gradients by performing parameter recovery for an analytical model in three increasingly complex cases for the injected image: ideal, blurred, and blurred with added noise. In most cases, high-accuracy fits are obtained in only a few optimization steps, failing only in cases with extremely low signal-to-noise ratios. These results highlight the potential of AD-based methods to accelerate robust, high-fidelity model-data comparisons in current and future black hole imaging efforts.

79 ASTRONOMY AND ASTROPHYSICS↗

Mechanistic verification of empirical UO 2 fuel fracture models

Standard UO 2 fuel pellets used in light-water reactors fracture during irradiation due to the large thermal gradient in the radial direction. Over the decades, numerous researchers have explored fuel cracking from experimental and modeling points of view. To date, there have been both empirical and mechanistic approaches to predict the number of fragments that form in UO 2 . The empirical models only consider maximum power and burnup as inputs. Existing mechanistic approaches for normal operation have not accounted for irradiation effects. Here, this work employs a mechanistic fuel cracking model using the extended finite element method to explore radial crack formation while including a sensitivity analysis that accounts for the randomization of tensile strength within the fuel, the strength randomization criteria (uniform or volume-weighted Weibull), power ramping rates, computational mesh density, maximum power level, and irradiation (burnup) effects. The results indicate that the uncertainty in this mechanistic modeling approach envelopes the predicted values from three different empirical correlations in almost all cases. This means that, for computationally intensive analyses involving UO 2 fragmentation, the empirical correlations can be used. However, since the mechanistic calculations bound those of the empirical correlations, there is confidence in the applicability of the mechanistic approach developed in this work to generate a correlation for fuel types where limited data exists (e.g., doped-UO 2 , U 3 Si 2 ).

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗