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At least 1,567 records · Page 87

Insights from Optimizing HPL Performance on Exascale Systems: A Comparative Analysis of Panel Factorization

High performance LINPACK (HPL) remains the primary benchmark for evaluating supercomputing performance. It includes many parts with substantial internal complexity, and its performance is affected by a large number of parameters that interact in ways that are difficult to predict on large-scale heterogeneous supercomputer systems. We present a comprehensive performance analysis of HPL on Frontier, the world’s first exascale supercomputer, which achieved HPL performance of 1.35 exaflops. Through empirical parameter tuning, detailed modeling, and comparative evaluation, we uncover critical performance insights, share lessons learned, and outline best practices for effective parameter tuning on exascale systems. We introduce and evaluate two novel PDFACT strategies: a dedicated-thread (DT) variant and a GPU-based variant (GPUPDFACT) implementation using HIP cooperative groups, demonstrating that GPU-based factorization outperforms conventional CPU-based PDFACT on Frontier’s architecture. Our findings establish key performance factors for HPL on exascale systems and offer valuable guidance for future high-performance computing and benchmarking efforts.

Lu, Hao [ORNL] (ORCID:000000018941870X)↗

Factors Controlling Electrochemistry-Induced Deposition of a Zeolitic Imidazolate Framework-8 Film on Underlying Substrates

This paper discusses factors controlling electrochemistry-induced deposition of a zeolitic imidazolate framework-8 (ZIF-8) film on a planar substrate that is placed under an electrode. This method, which was recently demonstrated by us [T. Ito, et al. Cryst. Growth Des., 23, 6369 (2023)], provides a simple means to form a ZIF-8 film having lateral dimensions replicating those of a working electrode on an underlying substrate. We reported the effects of applied cathodic potential, electrode–substrate distance, and deposition time on the film formation, and proposed a mechanism involving cathodic base generation at a working electrode that promoted ligand deprotonation to form intermediate species, followed by their diffusion toward an underlying substrate. Here, we discuss details on the deposition mechanism by investigating the influences of other factors on the film deposition. We have investigated the effects of precursor concentration on film formation, and clarified that O 2 is a probase, rather than H 2 O. We have also shown the influences of substrate surface properties controlled by self-assembled monolayers on film thickness and morphology. Most notably, we successfully demonstrated the formation of microscale ZIF-8 films using an ultramicroelectrode, revealing the applicability of the electrochemistry-induced method for micropatterned film deposition on an underlying substrate.

36 MATERIALS SCIENCE↗

bifacialVF - Bifacial PV View Factor model [SWR 17-58]

bifacialvf is a self-contained view factor (or configuration factor) model which replicates a 5-row PV system of infinite extent perpendicular to the module rows. Single-axis tracking is supported, and hourly output files based on TMY inputs are saved. Spatial nonuniformity is reported, with multiple rear-facing irradiances collected on the back of each module row. Bilinear interpolation code add-on to bifacialvf (description below) to pre-generate IV arrays and bifacial coefficients, and to examine the energy production with back side irradiance mismatch for either a portrait or landscape module. Included are IV curves and bifacial info for a Yingli (standard) module. Based on the publication: "A Practical Irradiance Model for Bifacial PV Modules" B. Marion, S. MacAlpine, C. Deline, A. Asgharzadeh, F. Toor, D. Riley, J. Stein, C. Hansen 2017 IEEE Photovoltaic Specialists Conference, Washington DC, 2017 URL: https://www.nrel.gov/docs/fy17osti/67847.pdf

Deline, Chris↗

bifacialVF - Bifacial PV View Factor model 2022 [SWR 17-58]

bifacialvf is a self-contained view factor (or configuration factor) model which replicates a 5-row PV system of infinite extent perpendicular to the module rows. Single-axis tracking is supported, and hourly output files based on TMY inputs are saved. Spatial nonuniformity is reported, with multiple rear-facing irradiances collected on the back of each module row. Bilinear interpolation code add-on to bifacialvf (description below) to pre-generate IV arrays and bifacial coefficients, and to examine the energy production with back side irradiance mismatch for either a portrait or landscape module. Included are IV curves and bifacial info for a Yingli (standard) module. Based on the publication: "A Practical Irradiance Model for Bifacial PV Modules" B. Marion, S. MacAlpine, C. Deline, A. Asgharzadeh, F. Toor, D. Riley, J. Stein, C. Hansen 2017 IEEE Photovoltaic Specialists Conference, Washington DC, 2017 URL: https://www.nrel.gov/docs/fy17osti/67847.pdf

Deline, Chris↗

EnergyPlus View Factor Calculation

The Python code takes EnergyPlus input files and creates input for the View3D program, executes the View3D program, then inserts the respective view factors into the EnergyPlus input file, thus streamlining the process of view factor calculation and modification of the EnergyPlus input file.

Kunwar, Niraj [Oak Ridge National Laboratory (ORNL↗

RAIS ICRP 30 Dose Conversion Factors for Radionuclides

Radionuclide dose conversion factors, also known as dose coefficients, are used for radionuclide dose calculations. Routes included are oral, inhalation, and external exposure. Separate datasets are maintained for ICRP 107, 60, and 30. The dose conversion factors from ICRP 30 (https://rais.ornl.gov/cgibin/tools/TOX_search?select=rad30) can be found in FGR 11. Results from all three tools can be downloaded in .xlsx format.

Noto, Katie [Oak Ridge National Laboratory (ORNL),↗

RAIS ICRP 60 Dose Conversion Factors for Radionuclides

Radionuclide dose conversion factors, also known as dose coefficients, are used for radionuclide dose calculations. Routes included are oral, inhalation, and external exposure. Separate datasets are maintained for ICRP 107, 60, and 30. The dose conversion factors from ICRP 60 (https://rais.ornl.gov/cgi-bin/tools/TOX_search?select=rad60) can be found in FGR 12. Results from all three tools can be downloaded in .xlsx format.

Noto, Katie [Oak Ridge National Laboratory (ORNL),↗

Impact of Meteorological Factors on the Mesoscale Morphology of Cloud Streets during a Cold-Air Outbreak over the Western North Atlantic

We report postfrontal clouds (PFC) are ubiquitous in the marine boundary layer, and their morphology is essential to estimating the radiation budget in weather and climate models. Here we examine the roles of sea surface temperature (SST) and meteorological factors in controlling the mesoscale morphology and evolution of shallow clouds associated with a cold-air outbreak that occurred on 1 March 2020 during phase I of the Aerosol Cloud Meteorology Interactions over the Western Atlantic Experiment (ACTIVATE). Our results show that the simulated PFC structure and ambient conditions by the Weather Research and Forecasting (WRF) Model are generally consistent with observations from GOES-16 and dropsonde measurements. We also examine the thermodynamical and dynamical influences in the cloud mesoscale morphology using WRF sensitivity experiments driven by two meteorological forcing datasets with different domain-mean SST and spatial gradients, which lead to dissimilar values of hydrometeor water path and cloud core fraction. The SST from ERA5 leads to weaker stability and higher inversion height than the SST from FNL does. In addition, the use of large-scale meteorological forcings from ERA5 yields a distinctive time evolution of wind direction shear in the inner domain, which favors the formation and persistence of longer cloud rolls. Both factors contribute to a change in the time evolution of domain-mean water path and cloud core fraction of cloud streets. Our study takes advantage of the simulation driven by the differences between two large-scale forcing datasets to illustrate the importance of SST and wind direction shear in the cloud street morphology in a realistic scenario.

54 ENVIRONMENTAL SCIENCES↗

Factors Influencing Electric Bike Share Ridership: Analysis of Park City, Utah

In recent years, bike share programs have become more popular as they contribute to the move toward sustainable mobility in cities. Electric bike sharing, however, remains in the early stages of development. In contrast to traditional bikes, electric bicycles (e-bikes) provide an extra boost via an electric pedal-assist motor, thereby making it much easier to travel around a city with a hilly terrain, such as Park City, Utah. The Summit Bike Share system in Park City is the nation’s first fully electric bike share system (e-BSS). Based on an analysis of historical trip data of Summit Bike Share, this paper presents the system’s performance experience and evaluates user characteristics and travel behavior. A Poisson regression analysis is performed to investigate the factors that influence the e-bike share usage of this e-BSS. The regression results reveal that weather factors, including temperature and wind speed, significantly affect e-bike share usage. It was also found that weekends, summer months, high population density, proximity to public transit centers, recreational centers, and bike trails positively affect the demand for e-bikes. The findings of this paper can help the operators of Summit Bike Share to better understand their users and their e-BSS, while also providing a guide for other e-bike projects currently in the planning stages.

Engineering↗

Factors Influencing Willingness to Pool in Ride-Hailing Trips

In the past decade, transportation network companies (TNCs) such as Uber, Lyft, and Via have established themselves as a viable transportation alternative to other modes. However, the popularity of these services has come with a fair share of criticism for their negative externalities such as increasing vehicle miles traveled and congestion in cities. Pooled ride-hailing trips, in which all or a part of two individual (or group) trips are combined in and served by a single vehicle, have the potential to reduce these externalities. Pooling of rides is an effective solution to reduce congestion and travel cost, but pooled rides still represent a small percentage of the total trips served (and miles driven) by TNCs relative to single-occupancy (and without customer) vehicle miles. Both TNCs and cities alike will benefit from understanding what factors encourage or deter pooling a ride-hailing trip. In this study, newly available Chicago transportation network provider data were explored to identify the extent to which different socioeconomic, spatiotemporal, and trip characteristics affect willingness to pool (WTP) in ride-hailing trips. Furthermore, multivariate linear regression and machine-learning models were employed to understand and predict WTP based on location, time, and trip factors. The results show intuitive trends, with income level at drop-off and pickup locations and airport trips as the most important predictors of WTP. Results from this study can help TNCs and cities devise strategies that increase pooled ride-hailing, thereby reducing adverse transportation and energy impacts from ride-hailing modes.

32 ENERGY CONSERVATION, CONSUMPTION, AND UTILIZATI↗

Structure of coagulation factor VIII bound to a patient-derived anti-C1 domain antibody inhibitor

The development of pathogenic antibody inhibitors against coagulation factor VIII (FVIII) occurs in ~30% of congenital hemophilia A patients receiving FVIII replacement therapy as well as in all cases of acquired hemophilia A. KM33 is an anti-C1 domain antibody inhibitor previously isolated from a severe hemophilia A patient. In addition to potently blocking FVIII binding to von Willebrand factor and phospholipid surfaces, KM33 disrupts FVIII binding to lipoprotein receptor-related protein 1 (LRP1), which drives FVIII hepatic clearance and antigen presentation in dendritic cells. Here, we report on the structure of FVIII bound to NB33, a recombinant derivative of KM33, by single-particle cryo-electron microscopy. Furthermore, structural analysis reveals the NB33 epitope localizes to FVIII residues R2090-S2094 and I2158-R2159 which constitute membrane-binding loops in the C1 domain. Further analysis reveals multiple FVIII lysine and arginine residues, previously shown to mediate binding to LRP1, dock onto an acidic cleft at the NB33 variable domain interface, thus blocking a putative LRP1 binding site. Together, these results demonstrate a novel mechanism of FVIII inhibition by a patient-derived antibody inhibitor and provide structural evidence toward engineering FVIII with reduced LRP1-mediated clearance.

59 BASIC BIOLOGICAL SCIENCES↗

SAXS analysis of the intrinsic tenase complex bound to a lipid nanodisc highlights intermolecular contacts between factors VIIIa/IXa

Abstract The intrinsic tenase (Xase) complex, formed by factors (f) VIIIa and fIXa, forms on activated platelet surfaces and catalyzes the activation of factor X to Xa, stimulating thrombin production in the blood coagulation cascade. The structural organization of the membrane-bound Xase complex remains largely unknown, hindering our understanding of the structural underpinnings that guide Xase complex assembly. Here, we aimed to characterize the Xase complex bound to a lipid nanodisc with biolayer interferometry (BLI), Michaelis–Menten kinetics, and small-angle X-ray scattering (SAXS). Using immobilized lipid nanodiscs, we measured binding rates and nanomolar affinities for fVIIIa, fIXa, and the Xase complex. Enzyme kinetic measurements demonstrated the assembly of an active enzyme complex in the presence of lipid nanodiscs. An ab initio molecular envelope of the nanodisc-bound Xase complex allowed us to computationally model fVIIIa and fIXa docked onto a flexible lipid membrane and identify protein–protein interactions. Our results highlight multiple points of contact between fVIIIa and fIXa, including a novel interaction with fIXa at the fVIIIa A1–A3 domain interface. Lastly, we identified hemophilia A/B-related mutations with varying severities at the fVIIIa/fIXa interface that may regulate Xase complex assembly. Together, our results support the use of SAXS as an emergent tool to investigate the membrane-bound Xase complex and illustrate how mutations at the fVIIIa/fIXa dimer interface may disrupt or stabilize the activated enzyme complex.

Hematology↗

Machine learning to identify geologic factors associated with production in geothermal fields: a case-study using 3D geologic data, Brady geothermal field, Nevada

Abstract In this paper, we present an analysis using unsupervised machine learning (ML) to identify the key geologic factors that contribute to the geothermal production in Brady geothermal field. Brady is a hydrothermal system in northwestern Nevada that supports both electricity production and direct use of hydrothermal fluids. Transmissive fluid-flow pathways are relatively rare in the subsurface, but are critical components of hydrothermal systems like Brady and many other types of fluid-flow systems in fractured rock. Here, we analyze geologic data with ML methods to unravel the local geologic controls on these pathways. The ML method, non-negative matrix factorization with k -means clustering (NMF k ), is applied to a library of 14 3D geologic characteristics hypothesized to control hydrothermal circulation in the Brady geothermal field. Our results indicate that macro-scale faults and a local step-over in the fault system preferentially occur along production wells when compared to injection wells and non-productive wells. We infer that these are the key geologic characteristics that control the through-going hydrothermal transmission pathways at Brady. Our results demonstrate: (1) the specific geologic controls on the Brady hydrothermal system and (2) the efficacy of pairing ML techniques with 3D geologic characterization to enhance the understanding of subsurface processes.

58 GEOSCIENCES↗

Single-mode porous silicon waveguide interferometers with unity confinement factors for ultra-sensitive surface adlayer sensing

Guided wave-optics has emerged as a promising platform for label free biosensing. However, device sensitivity toward surface-bound small molecules is directly limited by the evanescent interaction and low confinement factor with the active sensing region. Here, we report a mesoporous silicon waveguide design and inverse fabrication technique that resolves the evanescent field interaction limitation while achieving maximal transverse confinement factors and preserving single-mode operation. The waveguide sensors are characterized in a Fabry-Perot interferometer configuration and the ultra-high sensitivity to small molecule adlayers is demonstrated. We also identify dispersion to be a promising degree of freedom for exceeding the sensitivity limits predicted by the conventional non-dispersive effective medium theory.

47 OTHER INSTRUMENTATION↗

Reverse annealing for nonnegative/binary matrix factorization

It was recently shown that quantum annealing can be used as an effective, fast subroutine in certain types of matrix factorization algorithms. The quantum annealing algorithm performed best for quick, approximate answers, but performance rapidly plateaued. In this paper, we utilize reverse annealing instead of forward annealing in the quantum annealing subroutine for nonnegative/binary matrix factorization problems. After an initial global search with forward annealing, reverse annealing performs a series of local searches that refine existing solutions. The combination of forward and reverse annealing significantly improves performance compared to forward annealing alone for all but the shortest run times.

97 MATHEMATICS AND COMPUTING↗

Differences in Health Care, Family, and Community Factors Associated with Mental, Behavioral, and Developmental Disorders Among Children Aged 2–8 Years in Rural and Urban Areas — United States, 2011–2012

Problem/Condition: Mental, behavioral, and developmental disorders (MBDDs) begin in early childhood and often affect lifelong health and well-being. Persons who live in rural areas report more health-related disparities than those in urban areas, including poorer health, more health risk behaviors, and less access to health resources. Reporting Period: 2011–2012. Description of System: The National Survey of Children’s Health (NSCH) is a cross-sectional, random-digit–dial telephone survey of parents or guardians that collects information on noninstitutionalized children aged <18 years in the United States. Interviews included indicators of health and well-being, health care access, and family and community characteristics. Using data from the 2011–2012 NSCH, this report examines variations in health care, family, and community factors among children aged 2–8 years with and without MBDDs in rural and urban settings. Restricting the data to U.S. children aged 2–8 years with valid responses for child age and sex, each MBDD, and zip code resulted in an analytic sample of 34,535 children; MBDD diagnosis was determined by parent report and was not validated with health care providers or medical records. Results: A higher percentage of all children in small rural and large rural areas compared with all children in urban areas had parents who reported experiencing financial difficulties (i.e., difficulties meeting basic needs such as food and housing). Children in all rural areas more often lacked amenities and lived in a neighborhood in poor condition. However, a lower percentage of children in small rural and isolated areas had parents who reported living in an unsafe neighborhood, and children in isolated areas less often lived in a neighborhood lacking social support, less often lacked a medical home, and less often had a parent with fair or poor mental health. Across rural subtypes, approximately one in six young children had a parent-reported MBDD diagnosis. A higher prevalence was found among children in small rural areas (18.6%) than in urban areas (15.2%). In urban and the majority of rural subtypes, children with an MBDD more often lacked a medical home, had a parent with poor mental health, lived in families with financial difficulties, and lived in a neighborhood lacking physical and social resources than children without an MBDD within each of those community types. Only in urban areas did a higher percentage of children with MBDDs lack health insurance than children without MBDDs. After adjusting for race/ethnicity and poverty among children with MBDDs, those in rural areas more often had a parent with poor mental health and lived in resource-low neighborhoods than those in urban areas. Interpretation: Certain health care, family, and community disparities were more often reported among children with MBDDS than among children without MBDDs in rural and urban areas. Public Health Action: Collaboration involving health care, family, and community services and systems can be used to address fragmented services and supports for children with MBDDs, regardless of whether they live in urban or rural areas. However, addressing differences in health care, family, and community factors and leveraging community strengths among children who live in rural areas present opportunities to promote health among children in rural communities.

60 APPLIED LIFE SCIENCES↗

Impurity Content Optimization to Maximize Q-Factors of Superconducting Resonators

Quality factor of superconducting radio-frequency (SRF) cavities is degraded whenever magnetic flux is trapped in the cavity walls during the cooldown. In this contribution we study how the trapped flux sensitivity, defined as the trapped flux surface resistance normalized for the amount of trapped flux, depends on the mean free path. A systematic study of a variety of 1.3 GHz cavities with different surface treatments (EP, 120 C bake and different N-doping) is carried out. A bell shaped trend appears for the range of mean free path studied. Over-doped cavities fall at the maximum of this curve defining the largest values of sensitivity. In addition, we have studied the trend of the BCS surface resistance contribution as a function of mean free path, showing that N-doped cavities follow close to the theoretical minimum. Adding these results together we show that the 2/6 N-doping treatment gives the highest Q-factor values at 2 K and 16 MV/m, as long as the magnetic field fully trapped during the cavity cooldown is lower than 10 mG.

43 PARTICLE ACCELERATORS↗

Factors Influencing Building Demand Flexibility

The U.S. Department of Energy’s National Roadmap for Grid-interactive Efficient Buildings (GEB) acknowledged that building demand flexibility (DF) is both an important strategy to decarbonizing the buildings sector and an important resource for meeting the changing needs of the electrical grid such as improving grid reliability. However, understanding the complexity and uncertainties in real building field performance of DF strategies is a large gap hindering stakeholders on both grid and buildings side to make investments on deploying such strategies. The research work in this report intended to advance understanding of the variability and influential factors in building demand flexibility. Adding such knowledge based on lab testing results and measured performance data from real buildings is an important contribution. The report uses standardized metrics and methods to quantify DF performance from field-measured DF datasets of two significant building groups of big-box retail and medium office buildings to present the challenge of building DF variability in multiple dimensions. The report presents findings related to how several key factors influence building demand flexibility from implementing a common, cost-effective DF control strategy (i.e., adjusting zone temperatures). The findings are supported by full-scale lab testing, field data analysis and simulation research. The authors also provided application-oriented recommendations to stakeholders such as building aggregators, utility program design professionals, sophisticated building portfolio owners, and more.

24 POWER TRANSMISSION AND DISTRIBUTION↗