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At least 1,189 records · Page 66

Phasor-Measurement-Unit-Based Data Analytics Using Digital Twin and PhasorAnalytics Software

A major objective of this project was to apply GE’s commercial machine learning and data analytics toolsets to large-scale, real-world, anonymized Phasor Measurement Unit (PMU) datasets in order to extract signatures, correlated and/or causal factors, and precursor patterns associated with significant power system phenomena. The project had a particular emphasis on extraction of insights relevant to asset health monitoring, real-time load modeling and cybersecurity monitoring. Additionally, the team was directed to undertake a comprehensive data quality analysis for the provided datasets and encouraged to estimate the ‘machine-learning readiness’ of the datasets by documenting any major obstacles to the application of commercial machine learning algorithms. To accomplish the aforementioned objectives, the project team’s work centered around the identification of key event signatures and application of the identified event signatures for event detection and event classification. The industry-validated, semi-supervised machine learning strategy employed for event signature identification involved several major tasks, including data-preprocessing, generation of an overabundance of features, normal data identification, normality modeling, and event signature identification through a methodical, quantitative ranking of features in order of relevance to each studied event type. Throughout the project, data quality issues and mitigation techniques were investigated. In this report, insights are provided regarding the readiness of the provided synchrophasor datasets for application of machine learning and data analytics. The methodologies employed for this technical strategy are summarized in this report. With regards to data preprocessing and feature generation, the provided Training and Test Datasets were ingested into GE’s big data environment. Subsequently, the team applied bad data cleansing and data imputation scripts, event detection scripts, and application programming interfaces (APIs) to the datasets for convenient data access. The project team completed development and validation of dozens of physics-based, statistics-based and transformation-based feature functions used for the extraction of over 60 synchrophasor features. Using a new parallel feature generation technology developed on this project, over 60 features have been rapidly generated for the full two years’ worth of Training and Test Dataset data associated with both the Eastern and Western interconnects. Even accommodating for temporal down-sampling inherent to the feature extraction procedure, this parallel feature generation activity resulted in a massive feature set with a storage requirement approximately equal to that of the raw training dataset itself. With regards to normal data identification and normality modeling, a normality model was built using the feature data extracted from the Training Dataset and iteratively refined subsequent to incremental adjustments and expansions of the Training Dataset feature data. With respect to event characterization and signature identification, an event signature identification pipeline was developed and used in conjunction with the normality model to identify over 15 event signatures for key event categories within the Training Dataset. The identified event signatures were used to characterize hundreds of key events in terms of relative severity, duration, and location of the event. An investigation was undertaken to identify correlated and causal factors involved in transformer events. A separate investigation into temporal trends in ring-down analysis results was undertaken to determine possible associations between system dynamics and various other factors such as loading, season or year. To validate the identified event signatures, additional work was undertaken to develop signature-based anomaly detection and classification tools suitable for convenient application to the synchrophasor datasets. The anomaly detection and classification tools, suitable for online application, were then applied to the entirety of the Eastern Interconnect Training and Test Datasets. Performance of the event detection and classification tools was evaluated upon receipt of the Test Dataset event logs (i.e., the labels for events contained in the Test Dataset), and promising results were obtained despite several challenges (documented herein) associated with application of supervised or semi-supervised machine learning methods to large-scale, anonymized datasets. Finally, the detection and classification tools were used to detect, classify, and characterize thousands of new events not included in the original event logs provided by the DOE within both the Training and Test Datasets.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Portability for GPU-accelerated molecular docking applications for cloud and HPC: can portable compiler directives provide performance across all platforms?

High-throughput structure-based screening of drug-like molecules has become a common tool in biomedical research. Recently, acceleration with graphics processing units (GPUs) has provided a large performance boost for molecular docking programs. Both cloud and high-performance computing (HPC) resources have been used for large screens with molecular docking programs; while NVIDIA GPUs have dominated cloud and HPC resources, new vendors such as AMD and Intel are now entering the field, creating the problem of software portability across different GPUs. Ideally, software productivity could be maximized with portable programming models that are able to maintain high performance across architectures. While in many cases compiler directives have been used as an easy way to offload parallel regions of a CPU-based program to a GPU accelerator, they may also be an attractive programming model for providing portability across different GPU vendors, in which case the porting process may proceed in the reverse direction: from low-level, architecture-specific code to higher-level directive-based abstractions. MiniMDock is a new mini-application (miniapp) designed to capture the essential computational kernels found in molecular docking calculations, such as are used in phar-maceutical drug discovery efforts, in order to test different solutions for porting across GPU architectures. Here we extend MiniMDock to GPU offloading with OpenMP directives, and compare to performance of kernels using CUDA and HIP on NVIDIA and AMD GPUs, respectively, as well as across different compilers, exploring performance bottlenecks. We document this reverse-porting process, from highly optimized device code to a higher-level version using directives, compare code structure, and describe barriers that were overcome in this effort.

Thavappiragasam, Mathialakan↗

Multilevel acceleration of scattering-source iterations with application to electron transport

Acceleration/preconditioning strategies available in the SCEPTRE radiation transport code are described. A flexible transport synthetic acceleration (TSA) algorithm that uses a low-order discrete-ordinates (S N ) or spherical-harmonics (P N ) solve to accelerate convergence of a high-order S N source-iteration (SI) solve is described. Convergence of the low-order solves can be further accelerated by applying off-the-shelf incomplete-factorization or algebraic-multigrid methods. Also available is an algorithm that uses a generalized minimum residual (GMRES) iterative method rather than SI for convergence, using a parallel sweep-based solver to build up a Krylov subspace. TSA has been applied as a preconditioner to accelerate the convergence of the GMRES iterations. The methods are applied to several problems involving electron transport and problems with artificial cross sections with large scattering ratios. These methods were compared and evaluated by considering material discontinuities and scattering anisotropy. Observed accelerations obtained are highly problem dependent, but speedup factors around 10 have been observed in typical applications.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Closing the Nanographene Gap: Surface‐Assisted Synthesis of Peripentacene from 6,6′‐Bipentacene Precursors

Abstract The thermally induced cyclodehydrogenation reaction of 6,6′‐bipentacene precursors on Au(111) yields peripentacene stabilized by surface interactions with the underlying metallic substrate. STM and atomic‐resolution non‐contact AFM imaging reveal rectangular flakes of nanographene featuring parallel pairs of zig‐zag and armchair edges resulting from the lateral fusion of two pentacene subunits. The synthesis of a novel molecular precursor 6,6′‐bipentacene, itself a synthetic target of interest for optical and electronic applications, is also reported. The scalable synthetic strategy promises to afford access to a structurally diverse class of extended periacenes and related polycyclic aromatic hydrocarbons as advanced materials for electronic, spintronic, optical, and magnetic devices.

Rogers, Cameron↗

The Kokkos OpenMPTarget Backend: Implementation and Lessons Learned

As the supercomputing landscape diversifies, solutions such as Kokkos to write vendor agnostic applications and libraries have risen in popularity. Kokkos provides a programming model designed for performance portability, which allows developers to write a single source implementation that can run efficiently on various architectures. At its heart, Kokkos maps parallel algorithms to architecture and vendor specific backends written in lower level programming models such as CUDA and HIP. Another approach to writing vendor agnostic parallel code is using OpenMP’s directives based approach, which lets developers annotate code to express parallelism. It is implemented at the compiler level and is supported by all major high performance computing vendors, as well as the primary Open Source toolchains GNU and LLVM. Since its inception, Kokkos has used OpenMP to parallelize on CPU architectures. In this paper, we explore leveraging OpenMP for a GPU backend and discuss the challenges we encountered when mapping the Kokkos APIs and semantics to OpenMP target constructs. As an exemplar workload we chose a simple conjugate gradient solver for sparse matrices. We find that performance on NVIDIA and AMD GPUs varies widely based on details of the implementation strategy and the chosen compiler. Furthermore, the performance of the OpenMP implementations decreases with increasing complexity of the investigated algorithms.

Gayatri, Rahulkumar↗

Time-periodic steady-state solution of fluid-structure interaction and cardiac flow problems through multigrid-reduction-in-time

In this study, a time-periodic MGRIT algorithm is proposed as a means to reduce the time-to-solution of numerical algorithms by exploiting the time periodicity inherent to many applications in science and engineering. The time-periodic MGRIT algorithm is applied to a variety of linear and nonlinear single- and multiphysics problems that are periodic-in-time. It is demonstrated that the proposed parallel-in-time algorithm can obtain the same time-periodic steady-state solution as sequential time-stepping. It is shown that the required number of MGRIT iterations can be estimated a priori and that the new MGRIT variant can significantly and consistently reduce the time-to-solution compared to sequential time-stepping, irrespective of the number of dimensions, linear or nonlinear PDE models, single-physics or coupled problems and the employed computing resources. The numerical experiments demonstrate that the time-periodic MGRIT algorithm enables a greater level of parallelism yielding faster turnaround, and thus, facilitating more complex and more realistic problems to be solved.

97 MATHEMATICS AND COMPUTING↗

Failure analysis of nuclear transient-tested UN tristructural isotropic fuel particles in a 3D printed SiC matrix

Fully ceramic microencapsulated fuel elements containing UN tristructural isotropic (TRISO) fuel particles within a 3D printed SiC matrix were subjected to transient testing with varying energy depositions. Detailed post-irradiation examinations were performed, including leaching in hot HNO3 and post-leaching X-ray computed tomography, to quantify the percentage of failed TRISO particles and crack propagation within the particles and surrounding fuel matrix. In parallel, detailed finite element analyses were performed for comparison with experimental findings and to better evaluate transient failure modes. The lowest transient energy deposition—which still exceeded bounding values for high-temperature gas-cooled reactor applications—resulted in no detectable TRISO particle failures or matrix cracking, which was consistent with the simulations. Simulations of the higher-energy transients for which significant TRISO particle failure was expected were generally able to reproduce the transient temperatures and matrix cracking. Thus, the TRISO particle failures were explained based on the effects of local SiC matrix thickness and porosity. Results generally confirmed the high strength of the additively manufactured SiC matrix but also affirmed the need for a modified UN TRISO architecture to prevent SiC matrix cracks from propagating through TRISO layers. This unique failure mode has not historically been considered for TRISO fuels contained in weaker graphite matrices.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗

Lateral Standing of the Pentacene Derivative 5,6,7-Trithiapentacene-13-one on Gold: A Combined STM, DFT, and NC-AFM Study

In this paper, high resolution scanning tunneling microscopy investigation of the pentacene derivative, 5,6,7-trithiapentacene-13-one (TTPO), on close-packed gold surfaces reveals nanoscale structures ranging from molecular chains at low coverage to highly ordered self-assembled molecular monolayers. Robust, thermally stable, and highly inert to photo-oxidation, TTPO is a promising organic semiconductor with potential applications in high-temperature photovoltaic devices. When adsorbed on a gold electrode, experiment and first-principle computation reveal a novel 3-D angular assembly of the TTPO molecules, with the long axis of the molecule parallel to the gold surface, distinctive from previously observed pentacene and pentacene derivative assemblies. Structures assembled are angularly dependent on TTPO molecular interactions while commensurate with the underlying gold substrate, allowing for potential tailoring of π-molecular orbital overlap through tilt-angle control. Finally, rigorous noncontact atomic force microscopy analysis was used to experimentally determine the molecular tilt of the molecule at 5 K, consistent with the calculated and observed structures at room temperature.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Catalytic Resonance Theory: Forecasting the Flow of Programmable Catalytic Loops

Chemical transformations on catalyst surfaces occur through series and parallel reaction pathways. These complex networks and their behavior can be most simply evaluated through a three-species surface reaction loop (A* to B* to C* to A*) that is internal to the overall chemical reaction. Application of an oscillating dynamic catalyst to this reactive loop has been shown to exhibit one of three types of behavior: (1) a positive net flux of molecules about the loop in the clockwise direction, (2) a negative net flux of molecules about the loop in the counterclockwise direction, or (3) negligible flux of molecules about the loop at the limit cycle of reaction. Three-species surface loops were simulated with microkinetic modeling to assess the reaction loop behavior resulting from a catalytic surface oscillating between two or more catalyst surface energy states. Selected input parameters for the simulations spanned an 11-dimensional parameter space using 127 688 different parameter combinations. Their converged limit cycle solutions were analyzed for their loop turnover frequencies, the majority of which were found to be approximately zero. Classification and regression machine learning models were trained to predict the sign and magnitude of the loop turnover frequency and successfully performed above accessible baselines. Notably, the classification models exhibited a baseline weighted F1 score of 0.49, whereas trained models achieved weighted F1 scores of 0.94 and 0.96 when trained on the parameters used to define the simulations and derived rate constants, respectively. The trained models successfully predicted catalytic loop behavior, and interpretation of these models revealed all input parameters to be important for the prediction and performance of each model.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Free vibration analysis of a multiple rotating nano-beams system based on the Eringen nonlocal elasticity theory

The free vibration analysis of a multiple rotating nanobeams' system applying the nonlocal Eringen elasticity theory is presented. Multiple nanobeams' systems are of great importance in nano-optomechanical applications. At nanoscale, the nonlocal effects become non-negligible. According to the nonlocal Euler-Bernoulli beam theory, the governing partial differential equations are derived by incorporating the nonlocal scale effects. Assuming a structure of n parallel nanobeams, the vibration of the system is described by a coupled set of n partial differential equations. The method involves a change of variables to uncouple the equations and the differential transform method as an efficient mathematical technique to solve the nonlocal governing differential equations. Then a number of parametric studies are conducted to assess the effect of the nonlocal scaling parameter, rotational speed, boundary conditions, hub radius, and the stiffness coefficients of the elastic interlayer media on the vibration behavior of the coupled rotating multiple-carbon-nanotube-beam system. It is revealed that the bending vibration of the system is significantly influenced by the rotational speed, elastic mediums, and the nonlocal scaling parameters. This model is validated by comparing the results with those available in the literature. The natural frequencies are in a reasonably good agreement with the reported results.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Substantial reduction of the anisotropy in the critical current densities J c of Ni-doped CaKFe 4 As 4 single crystals by chemical and irradiation-induced disorder

Here, we demonstrate that the anisotropy in the critical current densities, J c , of CaK(Fe 1–x Ni x ) 4 As 4 (x = 0, 0.015, 0.025, and 0.030) single crystals reduces with increasing chemical and irradiation-induced disorder. The magnetic field dependences of J c are analyzed by performing magnetization measurements with H applied parallel and perpendicular to the crystallographic c-axis. The results show that undoped crystals display large anisotropies in Jc due to an enhancement of the vortex pinning with H applied parallel to the crystallographic ab-planes. This anisotropy reduces substantially as Ni addition increases. Moreover, we found that random disorder introduced by proton irradiation enhances mainly the vortex pinning for H parallel to the c-axis. Consequently, using adequate fluencies, the vortex pinning at low temperatures in both undoped and doped samples becomes close to isotropic. These results make the CaKFe 4 As 4 system promising for applications that require isotropic J c under magnetic fields.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗

Revealing Phase Heterogeneity in Vertically Aligned Nanocomposites via Plan-View Electron Energy Loss Spectroscopy

Hydrogen utilization in clean energy technologies is challenged by limited storage and transport within materials, owing to the complex hydrogen kinetics at interfaces [1]. Understanding these interfacial mechanisms at the nanoscale is crucial for developing improved materials for hydrogen applications, particularly proton-conducting fuel cells (PCFCs). Vertically aligned nanocomposites (VANs) grown by pulsed laser deposition (PLD) offer a unique platform for investigating the interfacial effects on hydrogen transport due to their well-defined interfaces parallel to the direction of charge transport [2-4]. To investigate hydrogen transport, the two phases within the VANs were chosen as BaZr 0.9 Y 0.1 O 3-x (BZY), a known proton conductor, and Pr 0.1 Ce 0.9 O 2-x (PCO), a mixed ionic-electronic conductor [5]. This PCO-BZY VANs architecture allows the investigation of how the interface between a proton conductor and a mixed conductor influences hydrogen transport. However, because of the small size of hydrogen, it is difficult to discern the nature of its interactions with interfaces from bulk measurements at the macroscale, thus necessitating nanoscale measurements [6]. Electron energy loss spectroscopy (EELS) allows for nanometer-resolution probing of the local atomic structure and chemistry at the BZY/PCO interface. In this study, plan-view analysis of PCO-BZY VANs films was employed to characterize the structure and phase distribution of the VANs and investigate the interface between the nanostructures. The films were imaged using scanning electron microscopy (SEM) in the Hitachi S-4800 SEM, collecting secondary electron images using mixed upper and lower detectors. Then, plan-view transmission electron microscopy (TEM) and scanning transmission electron microscopy (STEM) EELS were employed using a JEOL ARM300 microscope operated at 300kV with a Gatan K3 GIF Continuum detector to study the distribution of the BZY and PCO phases through the film. As a result, spectrum images were acquired at a dispersion of 0.18eV per channel and denoised afterward by principal component analysis (PCA) method.

Griffin, Elizabeth [Northwestern University, Evans↗

Containers for Massive Ensemble of I/O Bound Hierarchical Coupled Simulations

We present our experience using containers to scale up a massive ensemble of coupled I/O bound workloads on the NERSC Cori supercomputer. We describe the design of a hierarchical simulation structure using the Integrated Plasma Simulator (IPS) that enables the flexible execution of coupled simulations at the system, node, and core level using the same coupling abstraction and API. The hierarchical design allows for the node-level execution to be efficiently executed using containers while not impacting the structure of the simulation at the system level. We demonstrate the viability of the approach by presenting experimental results from applications in coupled fusion plasma simulations that illustrate the performance impact of using containers to deploy the node-level workloads, in conjunction with the user mountable XFS file systems to ameliorate the load on the Lustre parallel file system. We also present results from production runs showing the ability of the ensemble simulations to scale to hundreds of Cori Haswell nodes, with little or no overhead.

Elwasif, Wael↗

Auxin‐induced actin cytoskeleton rearrangements require AUX1

Summary The actin cytoskeleton is required for cell expansion and implicated in cellular responses to the phytohormone auxin. However, the mechanisms that coordinate auxin signaling, cytoskeletal remodeling and cell expansion are poorly understood. Previous studies examined long‐term actin cytoskeleton responses to auxin, but plants respond to auxin within minutes. Before this work, an extracellular auxin receptor – rather than the auxin transporter AUXIN RESISTANT 1 (AUX1) – was considered to precede auxin‐induced cytoskeleton reorganization. In order to correlate actin array organization and dynamics with degree of cell expansion, quantitative imaging tools established baseline actin organization and illuminated individual filament behaviors in root epidermal cells under control conditions and after indole‐3‐acetic acid (IAA) application. We evaluated aux1 mutant actin organization responses to IAA and the membrane‐permeable auxin 1‐naphthylacetic acid (NAA). Cell length predicted actin organization and dynamics in control roots; short‐term IAA treatments stimulated denser and more parallel, longitudinal arrays by inducing filament unbundling within minutes. Although AUX1 is necessary for full actin rearrangements in response to auxin, cytoplasmic auxin (i.e. NAA) stimulated a lesser response. Actin filaments became more ‘organized’ after IAA stopped elongation, refuting the hypothesis that ‘more organized’ actin arrays universally correlate with rapid growth. Short‐term actin cytoskeleton response to auxin requires AUX1 and/or cytoplasmic auxin.

AUX1↗

Advances in global optimization of high brightness beams

High brightness electron beams play an important role in accelerator-based applications such as driving X-ray free electron laser (FEL) radiation.Here in this paper, we report on advances in global beam dynamics optimization of an accelerator design using start-to-end simulations and a new parallel multi-objective differential evolution optimization method. The global optimization results in significant improvement of the final electron beam brightness.

43 PARTICLE ACCELERATORS↗

A high-damping magnetorheological elastomer with bi-directional magnetic-control modulus for potential application in seismology

A high-damping magnetorheological elastomer (MRE) with bi-directional magnetic-control modulus is developed. This MRE was synthesized by filling NdFeB particles into polyurethane (PU)/ epoxy (EP) interpenetrating network (IPN) structure. The anisotropic samples were prepared in a permanent magnetic field and magnetized in an electromagnetic field of 1 T. Dynamic mechanical responses of the MRE to applied magnetic fields are investigated through magneto-rheometer, and morphology of MREs is observed via scanning electron microscope (SEM). Test result indicates that when the test field orientation is parallel to that of the sample's magnetization, the shear modulus of sample increases. On the other hand, when the orientation is opposite to that of the sample's magnetization, shear modulus decreases. In addition, this PU/EP IPN matrix based MRE has a high-damping property, with high loss factor and can be controlled by applying magnetic field. It is expected that the high damping property and the ability of bi-directional magnetic-control modulus of this MRE offer promising advantages in seismologic application.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

1D model of SOL with self consistent calculation of non-coronalradiation and applications to shallow field line angles

A 1D model of the scrape off layer (SOL) is created with a physics based calculation of the impurity radiation and the inclusion of the perpendicular heat flux q ⊥ compared to previous 1D models. The calculation of the impurity radiation includes the addition of a model using parallel and perpendicular motion to calculate the impurity confinement time τ and the inclusion of charge exchange between neutral hydrogen and impurity ions. Reasonable agreement is found between the model and the 2D fluid code SOLPS-ITER. Additionally, an improvement is shown over the constant τ used in previous works The model is used to examine the effects of shallow field line angles at ITER levels of parallel heat flux (q || ). A large increase in radiation results in an increase in the upstream parallel heat flux which can still be in detachment at shallow field line angles for both q ⊥ and the calculated τ for traditional impurities (argon and nitrogen) as well as boron. The physics behind this increase in radiation at shallow field line angles is shown to be a decrease in τ and a change in the temperature profile with the inclusion of q ⊥ .

ITER↗

On the Strong Scaling of the Spectral Element Solver Nek5000 on Petascale Systems. In: EASC '16 Proceedings of the Exascale Applications and Software Conference 2016, Article No. 5

The present work is targeted at performing a strong scaling study of the high-order spectral element fluid dynamics solver Nek5000. Prior studies such as [5] indicated a recommendable metric for strong scalability from a theoretical viewpoint, which we test here extensively on three parallel machines with different performance characteristics and interconnect networks, namely Mira (IBM Blue Gene/Q), Beskow (Cray XC40) and Titan (Cray XK7). The test cases considered for the simulations correspond to a turbulent flow in a straight pipe at four different friction Reynolds numbers Reτ = 180, 360, 550 and 1000. Considering the linear model for parallel communication we quantify the machine characteristics in order to better assess the scaling behaviors of the code. Subsequently sampling and profiling tools are used to measure the computation and communication times over a large range of compute cores. We also study the effect of the two coarse grid solvers XXT and AMG on the computational time. Super-linear scaling due to a reduction in cache misses is observed on each computer. The strong scaling limit is attained for roughly 5000-10,000 degrees of freedom per core on Mira, 30,000 - 50,0000 on Beskow, with only a small impact of the problem size for both machines, and ranges between 10,000 and 220,000 depending on the problem size on Titan. This work aims at being a reference for Nek5000 users and also serves as a basis for potential issues to address as the community heads towards exascale supercomputers.

Offermans, Nicolas↗