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At least 361 records · Page 20

Multimodal Bayesian registration of noisy functions using Hamiltonian Monte Carlo

Functional data registration is a necessary processing step for many applications. The observed data can be inherently noisy, often due to measurement error or natural process uncertainty; which most functional alignment methods cannot handle. A pair of functions can also have multiple optimal alignment solutions, which is not addressed in current literature. In this paper, a flexible Bayesian approach to functional alignment is presented, which appropriately accounts for noise in the data without any pre-smoothing required. Additionally, by running parallel MCMC chains, the method can account for multiple optimal alignments via the multi-modal posterior distribution of the warping functions. To most efficiently sample the warping functions, the approach relies on a modification of the standard Hamiltonian Monte Carlo to be well-defined on the infinite-dimensional Hilbert space. In this work, this flexible Bayesian alignment method is applied to both simulated data and real data sets to show its efficiency in handling noisy functions and successfully accounting for multiple optimal alignments in the posterior; characterizing the uncertainty surrounding the warping functions.

97 MATHEMATICS AND COMPUTING↗

DASSA v0.0.1

DASSA (Parallel DAS Data Storage and Analysis) provides a data storage engine and analysis engine for data from distributed acoustic sensing and other methods. It supports various data analysis operations, from FFT , signal filter, cross-correlation, compression, stacking etc.

Dong, Bin↗

Qthreads Support for MPICH

SAND2024-00944O Qthread Support for MPICH is software that provides additions needed to enable the use of the Qthreads library. The high-performance message passing interface (MPICH) is an open-source implementation of MPI mainly developed and distributed by Argonne National Laboratory. Qthreads is a lightweight, user-level threading library developed and distributed by Sandia National Laboratories. MPICH currently supports Posix threads, Windows threads, and Argobots. This software enables parallel programs built with the MPICH implementation of MPI to use Qthreads user-level threads rather than Posix system-level threads. The software uses existing infrastructure in MPICH to interface to the Qthreads library. The existing interfaces in MPICH allow for creating, destroying, and managing the execution of multiple threads within a process and this software translates these calls to the equivalent Qthreads library functions. Sandia National Laboratories is a multimission laboratory managed and operated by National Technology & Engineering Solutions of Sandia, LLC, a wholly owned subsidiary of Honeywell International Inc., for the U.S. Department of Energy’s National Nuclear Security Administration under contract DE-NA0003525.

Ciesko, Jan↗

Toward local core outlet temperature monitoring in gas-cooled nuclear reactors using distributed fiber-optic temperature sensors

Gas-cooled nuclear reactors operate at temperatures up to 950 °C with significant spatial variations in power generation and coolant flow through hundreds of parallel flow channels, resulting in complex mixing at the core outlet. The high temperatures and complex mixing can damage downstream components, challenge reactor calorimetry for power determination, and result in significant conservatism in calculated peak fuel temperatures, which ultimately limits the total power output. Directly measuring each gas stream individually is unrealistic using single point thermocouples, requiring more robust sensing techniques. Fiber-optic sensors are resilient to high temperatures (up to 1,000 °C) and radiation damage. Moreover, distributed measurements can be made along the length of one fiber, making them potential candidates for monitoring local core outlet temperatures to improve core calorimetry and identify hot channels. Here, to the authors’ knowledge, this manuscript is the first to report spatially distributed fiber optic temperature measurements to quantify mixing at the outlet of a relevant orifice plate under prototypic temperature and flow regimes to assess the feasibility of using fiber-optic sensors for distributed measurements of coolant temperature in gas-cooled reactors. A single optical fiber captured dynamic changes in local temperatures, whereas the mixed outlet temperature exhibited a muted response and could not identify which channels were responsible for the change in the mixed outlet temperature. The discussion focuses on potential challenges for deploying distributed optical fibers in gas-cooled reactors, including the effects of vibrations, radiation-induced signal attenuation and drift, and routing of the fiber while minimizing flow obstructions.

42 ENGINEERING↗

Real-time and post-hoc compression for data from Distributed Acoustic Sensing

Distributed Acoustic Sensing (DAS) is an emerging sensing technology that records the strain-rate along fiber optic cables at high spatial and temporal resolution. This technique is becoming a popular tool in seismology, hydrology, and other subsurface monitoring applications. However, due to the large coverage (10’s of km) and high density of measurements (1m spacing at 100’s of Hz), a DAS installation could produce terabytes of data records per day. Because many DAS instruments are deployed in remote locations, this large data size poses significant challenges to its transfer and storage. In this paper, we explore lossless compression methods to reduce the storage requirement in both real-time and post-hoc scenarios. Here we propose a two-stage compression method to improve the compression ratio and compression speed. This two-stage compression method could reduce the storage requirement by 40%, which is 20% more than other lossless methods, such as ZSTD. We demonstrate that the compression method could complete its operation well before the DAS instrument needs to output the next file, making it suitable for real-time DAS acquisition. We also implement a parallel compression method for a post-hoc scenario and demonstrate that our method could effectively utilize a parallel computer. With 256 CPU cores, our parallel compression method achieves the speed of 26GB/second.

58 GEOSCIENCES↗

FuseIM: Fusing Probabilistic Traversals for Influence Maximization on Exascale Systems

Probabilistic breadth-first traversals (BPTs) are used in many network science and graph machine learning applications. In this paper, we are motivated by the application of BPTs in stochastic diffusion-based graph problems such as influence maximization. These applications heavily rely on BPTs to implement a Monte-Carlo sampling step for their approximations. Given the large sampling complexity, stochasticity of the diffusion process, and the inherent irregularity in real-world graph topologies, efficiently parallelizing these BPTs remains significantly challenging. In this paper, we present a new algorithm to fuse massive number of concurrently executing BPTs with random starts on the input graph. Our algorithm is designed to fuse BPTs by combining separate traversals into a unified frontier on distributed multi-GPU systems. To show the general applicability of the fused BPT technique, we have incorporated it into two state-of-the-art influence maximization parallel implementations (gIM and Ripples). Our experiments on up to 4K nodes of the OLCF Frontier supercomputer (32,768 GPUs and 196K CPU cores) show strong scaling behavior, and that fused BPTs can improve the performance of these implementations up to 34x (for gIM) and ~360x (for Ripples).

Neff, Reece W.↗

Toward designing effective exascale scientific computing workflows: experiences and best practices

Many fields within scientific computing have embraced advances in big-data analysis and machine learning, which often requires the deployment of large, distributed and complicated workflows that may combine training neural networks, performing simulations, running inference, and performing database queries and data analysis in asynchronous, parallel and pipelined execution frameworks. Such a shift has brought into focus the need for scalable, efficient workflow management solutions with reproducibility, error and provenance handling, traceability, and checkpoint-restart capabilities, among other needs. Here, we discuss challenges and best-practices for deploying exascale-generation computational science workflows on resources at the Oak Ridge Leadership Computing Facility (OLCF). We present our experiences with large-scale deployment of distributed workflows on the Summit supercomputer, including for bioinformatics and computational biophysics, materials science, and deep learning model optimization. We also present problems and solutions created by working within a Python-centric software base on traditional HPC systems, and discuss steps that will be required before the convergence of HPC, AI, and data science can be fully realized. Our results point to a wealth of exciting new possibilities for harnessing this convergence to tackle new scientific challenges.

Coletti, Mark↗

Electric Field Effects on Water and Ion Structure and Diffusion at the Orthoclase (001)–Water Interface

Understanding the electrochemical properties of mineral–water interfaces tends to rely upon electrical double layer (EDL) models, but these models are based on the assumption that electrostatic equilibrium is constantly maintained. In reality, interfacial reactions, ion diffusion, and their electrochemical signatures are based in nonequilibrium conditions of locally or globally imbalanced electrical fields where current EDL models have limited purview. In this work, we performed molecular dynamics (MD) simulations of the orthoclase (001) surface in contact with a 1 M NaCl aqueous solution under various electric fields, to explore the interplay between EDL structure and dynamics when perturbed by electric fields of different direction and strength, by confinement, and by different distributions of structural surface charge. The simulations showed that confinement between two opposing (001) surfaces led to the development of an induced field when the applied field was perpendicular to the surfaces and, as a result, to ionic diffusion coefficients that were independent of electric field strength. In contrast, when the applied field was parallel to the surfaces, confinement resulted in ionic diffusion coefficients that were more strongly dependent on the magnitude of the electric field than in bulk water. Differences in the density and distribution of aluminol groups on the two surfaces had a significant impact on how the interfacial structure and dynamics varied in the presence of an electric field. Notably, these differences resulted in an electro-osmotic flow with opposite directions at the two surfaces under parallel applied electric field. Overall, the MD simulations highlighted the importance of considering atomic-level structure and heterogeneities when developing models of the electrochemical properties of mineral–water interfaces.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

PV Hosting Capacity Estimation: Experiences with Scalable Framework

Hosting capacity is an indication of the amount of solar photovoltaics (PV) that can be hosted in a distribution system without additional changes to infrastructure or oper-ations. This paper presents a framework for estimating the PV hosting capacity at scale. First, we analyze computational, modeling and other key challenges of performing relevant, large-scale simulations, provided along with the experiences and lessons learned. Then, we develop two open-source Python-based software tools to conduct repeatable distribution analyses: the Distribution Integration Solution Cost Options (DISCO) for configuring and analyzing simulations and the Job Automation and Deployment Engine (JADE) for parallelizing jobs on high-performance computing clusters. A case study of hosting capacity estimation for the SMART-DS San Francisco (SFO) 2000+ synthetic feeders, is used to demonstrate the capability of the developed DISCO+JADE framework and tools. The framework and tools can help utilities assess the overall hosting capacity of their service territory, which can help them better plan for the overall upgrade costs to integrate more PV in the future. The experiences are shared to aid the tool users and researchers to conduct relevant studies and research.

distributed energy resources↗

The DEAL.II finite element library: Design, features, and insights

DEAL.II is a state-of-the-art finite element library focused on generality, dimension-independent programming, parallelism, and extensibility. In this paper, we outline its primary design considerations and its sophisticated features such as distributed meshes, h p -adaptivity, support for complex geometries, and matrix-free algorithms. But DEAL.II is more than just a software library: It is also a diverse and worldwide community of developers and users, as well as an educational platform. We therefore also discuss some of the technical and social challenges and lessons learned in running a large community software project over the course of two decades.

97 MATHEMATICS AND COMPUTING↗

Estimating biofuel contaminant concentration from 4D ERT with mixing models

Here, we present the results of a lab-scaled feasibility study to assess the performance of electrical resistivity tomography for detection, characterization, and monitoring of fuel grade ethanol releases to the subsurface. Further, we attempt to determine the concentration distribution of the ethanol from the electrical resistivity tomography data using mixing-models. Ethanol is a renewable fuel source as well as an oxygenate fuel additive currently used to replace the known carcinogen methyl tert-butyl ether; however, ethanol is preferentially biodegraded and a cosolvent. When introduced to areas previously impacted by nonethanol-based fuels, it will facilitate the persistence of carcinogenic fuel compounds like benzene and ethylbenzene, as well as remobilize them to the ground water. These compounds would otherwise be retained in the soil column undergoing active or passive remediation processes such as soil vapor extraction or natural attenuation. Here, we introduce ethanol to a saturated Ottawa sand in a tank instrumented for four-dimensional geoelectrical measurements. Forward model results suggest pure phase ethanol released into a water saturated silica sand should present a detectable target for electrical resistivity tomography relative to a saturated silica sand only. We observe the introduction of ethanol to the closed hydraulic system and subsequent migration over the duration of the experiment. One-dimensional and three–dimensional temporal data are assessed for the detection, characterization, and monitoring of the ethanol release. Results suggest one-dimensional geoelectrical measurements may be useful for monitoring a release, while three-dimensional geoelectrical field imaging would be useful to characterize, monitor, and design effective remediation approaches for an ethanol release, assuming field conditions do not preclude the application of geoelectrical methods. We then attempt to use predictive mixing models to calculate the distribution of ethanol concentration within the measurement domain. For this study we examine four different models: a nested parallel mixing model, a nested cubic mixing model, the complex refractive index model (CRIM), and the Lichtenecker-Rother (L-R) model. The L-R model, modified to include an electrical formation factor geometry term, provided the best agreement with expected EtOH concentrations.

09 BIOMASS FUELS↗

HOSS!

The Hall-D Online Skim System (HOSS) was developed to simultaneously solve two issues for the high intensity GlueX experiment. One was to parallelize the writing of raw data files to disk in order to improve bandwidth. The other was to distribute the raw data across multiple compute nodes in order to produce calibration skims of the data online. The highly configurable system employs RDMA, RAM disks, and zeroMQ driven by Python to simultaneously store and process the full high intensity GlueX data stream.

Lawrence, David↗

Porting ATLAS Fast Calorimeter Simulation to GPUs with Performance Portable Programming Models

FastCaloSim is a parameterized simulation of the particle energy response and of the energy distribution in the ATLAS calorimeter. It is a relatively small and self-contained package with massive inherent parallelism and captures the essence of GPU offloading via important operations like data transfer, memory initialization, floating point operations, and reduction. It was identified by the High Energy Physics Center for Computational Excellence project as a good testbed for evaluating the performance and ease of portability of programming models. In this paper, we will discuss the results of our evaluation of the porting process to Kokkos, SYCL, Alpaka, OpenMP and std::par (nvc++), and compare performance on NVIDIA, AMD and Intel GPUs, as well as multicore CPUs.

97 MATHEMATICS AND COMPUTING↗

A reduced-model (nSOLT) simulation of neutral recycling effects on plasma turbulence in the divertor region of MAST-U

The 2D scrape-off-layer turbulence code (nSOLT), which includes 1D kinetic neutral–plasma interactions, is applied to study effects of neutral recycling on plasma turbulence for parameters illustrative of the MAST-U divertor region. Neutral recycling is modeled by injecting a fraction of the parallel plasma flux to the divertor back into the simulation domain as a source of Franck–Condon-distributed neutrals. Stationary sources, concentrated at the magnetic separatrix, model plasma streaming into the divertor region from the upstream scrape-off-layer and sustain plasma turbulence absent neutral recycling. Starting from one such no-neutrals equilibrium, we initiate recycling in a numerical experiment designed to diagnose and identify the effects of various neutral–plasma interactions on the divertor plasma, divertor turbulence, and plasma exhaust. The onset of recycling triggers an initial burst of enhanced cross field plasma transport that is quelled by ionization cooling and charge–exchange (CX) friction, with growing neutral pressure, leading to a quiescent, turbulence-free state. Diagnosis of this transient burst reveals that (1) the sudden increase in plasma density due to ionization dominates the onset of the burst, (2) electron cooling due to ionization increases collisionality and disconnects blob filaments from the sheath, and (3) CX friction drives tripole polarization of a blob that can dominate the curvature-driven dipole polarization, leading to the stagnation of blob propagation and reduced radial turbulent transport. It is shown that CX friction is negligible compared to sheath physics in determining equilibrium mean flow shearing rates, for parameters considered herein (specifically a short connection length to the divertor target), while it can significantly reduce interchange-instability growth rates.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Statistical inference of anomalous thermal transport with uncertainty quantification for interpretive 2D SOL models

The critical task of inferring anomalous cross-field transport coefficients is addressed in simulations of boundary plasmas with fluid models. A workflow for parameter inference in the UEDGE fluid code is developed using Bayesian optimization with parallelized sampling and integrated uncertainty quantification. In this workflow, transport coefficients are inferred by maximizing their posterior probability distribution, which is generally multidimensional and non-Gaussian. Uncertainty quantification is integrated throughout the optimization within the Bayesian framework that combines diagnostic uncertainties and model limitations. As a concrete example, we infer the anomalous electron thermal diffusivity $\chi_\perp$ from an interpretive 2D model describing electron heat transport in the conduction-limited region with radiative power loss. The workflow is first benchmarked against synthetic data and then tested on H-, L-, and I-mode discharges to match their midplane temperature and divertor heat flux profiles. We demonstrate that the workflow efficiently infers diffusivity and its associated uncertainty, generating 2D profiles that match 1D measurements. Future efforts will focus on incorporating more complicated fluid models and analyzing transport coefficients inferred from a large database of experimental results.

Bayesian optimization↗

First experimental confirmation of island SOL geometry effects in a high radiation regime on W7-X

Abstract This work characterizes the detachment behavior and radiation characteristics of the low
iota configuration in the Wendelstein 7-X (W7-X) stellarator. The island scrape-off layer (SOL) of the
low iota has a poloidal mode number of 6 islands surrounding the last closed flux surface (LCFS).
The island geometry of the low iota configuration is significantly different to that of the standard
magnetic field configuration, whose detachment characteristics have already been described in previous
work[2, 3, 4]. Experimental results show that the radiation pattern in the low iota configuration
is starkly different to that of the standard magnetic field configuration, with radiation concentrated
at the island SOL O-points, rather than the X-points. Additionally, this O-point localized radiation
pattern is associated with unstable detachment, with both radiation oscillations in experiments and the
lack of a self-consistent plasma solution at high radiated power fraction in EMC3-Eirene simulations.
EMC3-Eirene simulations are used to understand the radiation distribution. It was found that the O-
point localized radiation arises first from local impurity accumulation near the parallel flow stagnation,
which is located close to the geometrical center of the island (”O-point”). The local cooling in this
region leads to plasma condensation in the islands in closest magnetic connection to the divertor target
plates. The heat source to this region of the island, which is thermally isolated from the upstream heat
source in terms of parallel transport, must arise via perpendicular heat transport. This heat source is
expected to be large for the low iota configuration due to its very small internal island field line pitch.
This work highlights the importance (complementary to previous work, e. g. [5, 6]) of the internal
island field line pitch not only on the radiation pattern, but also the detachment performance of the
island divertor.

Winters, Victoria (ORCID:0000000181087774)↗

Segmented Energy Routing for a Modular AC/DC Hybrid System

This article presents a modular ac/dc system with both distributed and centralized power ports for energy router (ER) applications. In each module of the described system, photovoltaic (PV) power generation units, battery-type energy storage (ES) units, and critical loads are connected to the cascaded H-bridge (CHB)-organized medium-voltage (MV) dc links, with fully distributed low-voltage (LV) dc power ports. Copies of modules share the centralized load bus and interact with an MV ac grid in parallel. Hybrid power port (HPO) assigns flexibility to the system but makes energy routings a necessity for stable operation. In this article, a segmented energy management strategy for the HPO-ER is proposed. In terms of the grid-side power transferring, the system ratings are intentionally designed to match significant power imbalance. Focally, a segmented energy management strategy is proposed to realize fully autonomous energy routing involving MV ac grid, distributed PV generations, distributed battery storages, and LV load. The system is proven to be stable using the derived impedance-based model considering the interaction between power blocks. The feasibility of the topology and control strategy is also verified through software simulation, laboratorial hardware prototype experiment, and hardware-in-the-loop (HIL) emulation.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Arsenic Exposure Causes Global Changes in the Metalloproteome of Escherichia coli

Arsenic is a toxic metalloid with differential biological effects, depending on speciation and concentration. Trivalent arsenic (arsenite, AsIII) is more toxic at lower concentrations than the pentavalent form (arsenate, AsV). In E. coli, the proteins encoded by the arsRBC operon are the major arsenic detoxification mechanism. Our previous transcriptional analyses indicate broad changes in metal uptake and regulation upon arsenic exposure. Currently, it is not known how arsenic exposure impacts the cellular distribution of other metals. This study examines the metalloproteome of E. coli strains with and without the arsRBC operon in response to sublethal doses of AsIII and AsV. Size exclusion chromatography coupled with inductively coupled plasma mass spectrometry (SEC-ICPMS) was used to investigate the distribution of five metals (56Fe, 24Mg, 66Zn, 75As, and 63Cu) in proteins and protein complexes under native conditions. Parallel analysis by SEC-UV-Vis spectroscopy monitored the presence of protein cofactors. Together, these data reveal global changes in the metalloproteome, proteome, protein cofactors, and soluble intracellular metal pools in response to arsenic stress in E. coli. This work brings to light one outcome of metal exposure and suggests that metal toxicity on the cellular level arises from direct and indirect effects.

59 BASIC BIOLOGICAL SCIENCES↗