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DOE OSTI2021

A Parallel Cut-Cell Algorithm for the Free-Boundary Grad--Shafranov Problem

A parallel cut-cell algorithm is described to solve the free-boundary problem of the Grad--Shafranov equation. The algorithm reformulates the free-boundary problem in an irregular bounded domain and its important aspects include a searching algorithm for the magnetic axis and separatrix, a surface integral along the irregular boundary to determine the boundary values, an approach to optimize the coil current based on a targeting plasma shape, Picard iterations with Aitken's acceleration for the resulting nonlinear problem, and a Cartesian grid embedded boundary method to handle the complex geometry. Here the algorithm is implemented in parallel using a standard domain-decomposition approach and a good parallel scaling is observed. Numerical results verify the accuracy and efficiency of the free-boundary Grad--Shafranov solver.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2023

Efficient QAOA Optimization using Directed Restarts and Graph Lookup

Variational Quantum Algorithms (VQA) aim to enhance the capabilities of Noisy Intermediate-Scale Quantum (NISQ) devices. These algorithms utilize parameterized circuits and classical optimizers to iteratively execute circuits with varying parameters. However, VQA faces computational overheads due to repeated iterations and random restarts. Prior work suggests using basic sub-graphs to transfer parameters for the input graph, reducing optimizer overheads but limiting applicability to structured regular graphs. In real-world applications, random irregular graphs are common, and existing methods are not scalable or practical for such graphs. This paper presents a framework that aims to improve random irregular graphs in VQA. The framework uses graph similarity and important features like total edge counts, average edge counts, and variance. It follows an iterative process to choose basis sub-graphs from a small database and adjust parameters accordingly. Classical optimizers then utilize these parameters to determine when to restart and perform gradient descent. This approach increases the chances of reaching global maximum points.

Wang, Meng↗

DOE OSTI2024

SPARTA: High-Level Synthesis of Parallel Multi-Threaded Accelerators

This article presents a methodology for the Synthesis of PARallel multi-Threaded Accelerators (SPARTA) from OpenMP annotated C/C++ specifications. SPARTA extends an open-source HLS tool, enabling the generation of accelerators that provide latency tolerance for irregular memory accesses through multithreading, support fine-grained memory-level parallelism through a hot-potato deflection-based network-on-chip (NoC), support synchronization constructs, and can instantiate memory-side caches. Our approach is based on a custom runtime OpenMP library, providing flexibility and extensibility. Experimental results show high scalability when synthesizing irregular graph kernels. The accelerators generated with our approach are, on average, 2.29x faster than state-of-the-art HLS methodologies.

Design automation↗

DOE OSTI2020

Consistent Space Runtime (CSPACER) v1.0

This software provides a runtime for communication-bound applications, especially with irregular communication patterns. The target programming abstraction for the runtime is the space consistency model, which defines consistency guarantees at the granularity of memory spaces. This model has relaxed consistency semantics that enables a wide range of runtime optimizations. The runtime leverages threading to accelerate communication primitives, especially collective operations. It also allows efficient pipelining of communication operations and enable constructing a consistent state of multiple unordered communication activities targeting a memory space. The runtime uses a reduced API design that decomposes complex communication primitives in traditional general-purpose runtime into a sequence of simpler steps. To improve the productivity of using this runtime, we provide communication patterns commonly used for regular scientific computing applications and irregular data analytics. These communication patterns offer skeletons for the integration with application computation to allow efficient overlap.

Ibrahim, Khaled↗

DOE OSTI2022

Extending the Gutowski model to kidney-bean and elliptically shaped fibers

Efforts by manufacturers to produce more cost-effective carbon fibers have resulted in fibers with irregular cross-section often referred to as kidney-bean shaped fibers. In this research, compaction experiments were performed with a modified laser light section method to evaluate the compaction behavior of kidney-bean shaped carbon fibers. The kidney-bean shaped fibers followed a different compaction behavior compared to the Gutowski model for circular fibers. Additionally, these fibers required an order of magnitude larger force to compact than circular fibers to achieve similar fiber volume fraction, which has implications in infiltration and consolidation efficiency for composites manufacturing. A shape correction factor based on the fiber cross-sectional aspect ratio was proposed to extend the Gutowski model to fibers with irregular cross-sectional shapes. The modified Gutowski model provided an appropriate order of magnitude fit for the kidney-bean fibers. Furthermore, this modification to the Gutowski model recovered the original solution for circular fibers (cross-sectional aspect ratio = 1).

Materials Science↗

DOE OSTI2020

Seismic response to paleo-sand dunes in the Nugget Sandstone Formation, southwestern Wyoming

We have analyzed a 3D seismic survey acquired for a carbon sequestration project on top of the Moxa Arch in southwestern Wyoming. We observed a zone of discontinuous reflectors on vertical slices of seismic amplitude volume, whereas, the northwest–southeast lineations were observed on the time slices. We performed a seismic to well tie that suggested that the lineations occur within the Nugget Sandstone. The Nugget Sandstone is an eolian sandstone deposit of Early Jurassic age, deposited as a subtropical dune field, and equivalent to the Navajo Sandstone of southwestern Utah. Petrophysical analysis indicates that the Nugget Sandstone is dominated by clean sandstone (70%–80%), whereas evaporites, including halite and anhydrite, are present in certain zones. Previous outcrop studies on the Navajo Sandstone indicate the wind direction to be predominantly northeast–southwest. Seismic attributes, including coherence and curvature, displayed on stratal slices within the Nugget Sandstone interval indicate the presence of lineations in the northwest–southeast direction with irregular spacing. These lineations are approximately perpendicular to the inferred dominant wind direction. We computed the dominant wind direction from the average azimuth of the lineations as seen on the curvature attribute in the Nugget Sandstone interval. Geological feature: Eolian sand dunes with interdunal evaporites Seismic appearance: Parallel lineations with irregular spacing on seismic attribute horizon slices Alternative interpretations: Canyons at continental slopes; slope failures Features with a similar appearance: Marine bars; contourites Formation: The Nugget Sandstone — equivalent to the Navajo Sandstone Age: Early Jurassic Location: Moxa Arch, Wyoming Seismic data: Obtained by the University of Wyoming with U.S. DOE funding Contributors: Dhruv Agrawal, Brady Lujan, Sumit Verma, Shuvajit Bhattacharya, and Subhashis Mallick Analysis tools: Coherence and curvature attributes; seismic inversion; petrophysical inversion

Geochemistry & Geophysics↗

DOE OSTI2020

Efficient Binary Static Code Data Flow Analysis Using Unsupervised Learning

The ever increasing need to ensure that code is reliably, efficiently and safely constructed has fueled the evolution of popular static binary code analysis tools. In identifying potential coding flaws in binaries, tools such as IDA Pro are used to disassemble the binaries into an opcode/assembly language format in support of manual static code analysis. Because of the highly manual and resource intensive nature involved with analyzing large binaries, the probability of overlooking potential coding irregularities and inefficiencies is quite high. In this paper, a light-weight data, unsupervised data flow methodology is described which uses highly-correlated data flow graph (CDFGs) to identify coding irregularities such that analysis time and required computing resources are minimized. Such analysis accuracy and efficiency gains are achieved by using a combination of graph analysis and unsupervised machine learning techniques which allows an analyst to focus on the most statistically significant flow patterns while performing binary static code analysis.

97 MATHEMATICS AND COMPUTING↗

DOE OSTI2022

Improbability of Nuclear Criticality in Compacted Criticality Control Overpacks after Room Closure by Salt Creep at Waste Isolation Pilot Plant

Based on the rationale presented, nuclear criticality is improbable after salt creep causes compaction of criticality control overpacks (CCOs) disposed at the Waste Isolation Pilot Plant, an operating repository in bedded salt for the disposal of transuranic (TRU) waste from atomic energy defense activities. For most TRU waste, the possibility of post-closure criticality is exceedingly small either because the salt neutronically isolates TRU waste canisters or because closure of a disposal room from salt creep does not sufficiently compact the low mass of fissile material. The criticality potential has been updated here because of the introduction of CCOs, which may dispose up to 380 fissile gram equivalent plutonium-239 in each container. The criticality potential is evaluated through high-fidelity geomechanical modeling of a disposal room filled with CCOs during two representative conditions: (1) large salt block fall, and (2) gradual salt compaction (without brine seepage and subsequent gas generation to permit maximum room closure). Geomechanical models of rock fall demonstrate three tiers of CCOs are not greatly disrupted. Geomechanical models of gradual room closure from salt creep predict irregular arrays of closely packed CCOs after 1000 years, when room closure has asymptotically approached maximum compaction. Criticality models of spheres and cylinders of 380 fissile gram equivalent of plutonium (as oxide) at the predicted irregular spacing demonstrate that an array of CCOs is not critical when surrounded by salt and magnesium oxide, provided the amount of hydrogenous material shipped in the CCO (usually water and plastics) is controlled or boron carbide (a neutron poison) is mixed with the fissile contents.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2022

OC6 Phase Ia Definition Document: Validation of Nonlinear Hydrodynamic Loading on the DeepCwind Semisubmersible

The objective of OC6 Phase I is to investigate the persistent under-prediction (about 20% on average) of the structural loads in the OC5-DeepCwind floating semisubmersible wind system, as observed within the previous OC5 Phase II project. The OC5 results indicate that much of this under-prediction originates from the low-frequency response of the system at the surge/pitch natural frequencies, resulting from nonlinear hydrodynamic loading and/or overprediction of hydrodynamic damping. This work package therefore focuses on better understanding this low-frequency response behavior, the applicability of computational-fluid-dynamics (CFD) models and engineering-level hydrodynamic models for predicting the nonlinear hydrodynamic loading, and the level of uncertainty in the measured response characteristics. To address these objectives, two experimental campaigns were developed and performed in 2017 and 2018 by a sub-group of the OC5 project: Floating test campaign: A simplified OC5-DeepCwind semisubmersible model (no turbine, rigid tower) was moored to three taut-spring lines and subjected to motion decay and wave tests (regular and irregular waves), during which motion amplitudes of the model were measured (see Figure 1a). The purpose of this test campaign was to examine the repeatability of the low-frequency response of the system to wave excitation and determine the level of uncertainty in the response behavior.Constrained test campaign: The same model, but without the tower present, was fixed to a carriage and subjected to towing, forced oscillation and wave tests (regular and irregular waves), during which forces exerted upon the model were measured (see Figure 1b). The purpose of this test campaign was to examine the hydrodynamic loading contributions by separating the wave excitation and radiation forces. Both model test campaigns were performed in the concept basin of the Maritime Research Institute Netherlands (MARIN) in Wageningen, the Netherlands and the first test was within the framework of the MARINET2 project. Both experimental campaigns were examined within Phase Ia of the OC6 project. The purpose of this report is to supply the needed information to participants of the OC6 project to build and simulate the experimental campaigns.

17 WIND ENERGY↗

DOE OSTI2022

Analysis of Defects in Metal Additive Manufacturing with Augmented Data Generation

Laser powder bed fusion (LPBF) is a method of additive manufacturing (AM) that selectively melts and fuses together microscopic metallic powder. LPBF offers the benefit of producing custom structures out of high strength metals that can be difficult to fabricate with conventional methods. The challenge of LPBF is that 3D printed structures often have internal pores due to process flaws. Pulsed thermal tomography (PTT) is a method for reconstructing the depth profile of materials, allowing the visualization internal voids in solids. In prior work, we developed a convolutional neural network (CNN) which, having been trained on simulated 2D PTT images of subsurface elliptical defects, was able to classify the semi-major radii, semi-minor radii, and angular orientation of the best-fit ellipses in previously unseen PTT images. The unseen PTT images contained subsurface irregular defect shapes imported from scanning electron microscopy (SEM) images of metallic LPBF-printed specimens. Training the CNN on irregular defect shapes instead of on elliptical shapes would make the resulting classifications more descriptive of actual defect shapes. However, this requires a much higher volume of SEM images of material defects, which are difficult to obtain because of random occurrence of defects in LPBF. To address this challenge, we developed a generative adversarial network (GAN) to augment the existing dataset of SEM defect images. The GAN model is demonstrated to create novel yet realistic defect shapes that can be used as input for simulated PTT images to train CNN.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Unsupervised Learning Based Interaction Force Model for Nonspherical Particles in Incompressible Flows

This project provides a neural network-based interaction force model for gas-solid flows from low to intermediate Reynolds numbers and concentration, which can be linked to MFiX-DEM. We have constructed a database of the interaction force between the irregular-shaped particles using a spherical harmonic method and the fluid phase based on the particle-resolved direct numerical simulation (PR-DNS) with immersed boundary-based gas kinetic scheme. Unsupervised learning method, i.e., variational auto-encoder (VAE) has been applied to extract the primitive shape factors determining the drag force, lifting forces, and torque. The interaction force model has been trained and validated with a simple but effective multi-layer feed-forward neural network: multi-layer perceptron (MLP), which will be concatenated after the encoder of the previously trained VAE for geometry feature extraction for single, irregular particles. We have trained transpose convolutional neural networks with the PR-DNS data to predict the velocity and pressure gradient of the single particle systems and utilized them to calculate drag force of multi-particle systems. This model can provide high computational efficiency because it does not require collecting multiparticle system data from PR-DNS.

99 GENERAL AND MISCELLANEOUS↗

DOE OSTI2024

IEA Wind TCP Task 55: The IEA Wind 740-10-MW Reference Offshore Wind Plants

This report describes the first version of the regular and irregular IEA-Wind 740-10MW Reference Offshore Wind Plants (v0.1). The two plants have been developed within the second work package of IEA Wind Task 37 on Wind Energy Systems Engineering: Integrated RD&D. The plants aim at acting as reference for future research projects on wind energy, representing modern offshore wind plants. The designs are based on the Borssele III and IV offshore wind plant projects. The associated wind resource, allotted territory, and bathymetry measurements are used to define the site characteristics. 74 IEA 10-MW Reference Wind Turbines are arranged in two suggested layouts that are optimized for maximum annual energy production: one regular grid layout, one irregular layout. These reference wind plants have been described using the WindIO ontology and have been made available through an open-source repository on GitHub.

17 WIND ENERGY↗

DOE OSTI2024

Advanced Algorithms for Scrutiny of Mandatory State Reports Declarations to the IAEA (Final Project Report)

In compliance with their Comprehensive Safeguards Agreements, based on INFCIRC/153 (corrected) (International Atomic Energy Agency, 1972), States Party to the Treaty on the NonProliferation of Nuclear Weapons (NPT) are obligated to declare to the International Atomic Energy Agency (IAEA) all changes in their nuclear material inventory as well as movement of the material across boundaries of IAEA recognized material balance areas (MBA), inventories and nuclear material balances. This project addresses capabilities to detect irregularities in State reports, thus ensuring their accuracy and completeness, and in the broader context, States’ compliance with safeguards obligations of the NPT. A recent study (Henzl et al., 2022) (lead by this project’s PI) demonstrated how analysis of dynamic correlations in nuclear material movement within the entire fuel cycle of a State (viewed as a single system) can reveal variances consistent with and indicative of “irregular” activities. Expanding on this concept, novel ways to analyze State declarations themselves—again, for the State as a whole entity—will help the IAEA draw accurate safeguards conclusions and trust the validity and authenticity of Stategenerated declaration reports. Introducing new declaration analyses capabilities explored in this project will help to provide credible assurance of both the non-diversion of nuclear material from declared activities and of the absence of undeclared nuclear material and activities in the State in general.

45 MILITARY TECHNOLOGY, WEAPONRY, AND NATIONAL DEF↗

DOE OSTI2026

Improbability of Post-Closure Criticality in Compacted Criticality Control Overpacks after Room Closure at Waste Isolation Pilot Plant

As part of its periodic re-certification of the Waste Isolation Pilot Plant (WIPP), an operating repository in bedded salt for the disposal of transuranic (TRU) waste from atomic energy defense activities, the United States Environmental Protection Agency expects a re-evaluation of features, events, and processes, such as post-closure nuclear criticality. Although salt creep beneficially encapsulates the TRU waste in the closed WIPP repository, the spacing between an array of waste packages is disrupted as the salt creep closes disposal rooms and containers lose structural integrity. For most TRU waste, the possibility of post-closure criticality is exceedingly small either because the salt neutronically isolates TRU waste canisters or because closure of a disposal room from salt creep does not sufficiently compact the low mass of fissile material. The criticality evaluation was updated, however, because of the introduction of criticality control overpack (CCO) containers, which may dispose up to 380 fissile gram equivalent plutonium-239 in each container. The criticality potential is evaluated through high-fidelity geomechanical modeling of a disposal room filled with CCO containers during two representative conditions: (1) large salt block fall, and (2) gradual disposal room closure from salt creep. Geomechanical models of roof fall demonstrate three tiers of CCO containers are not greatly disrupted. Geomechanical models of gradual room closure from salt creep (without brine seepage and subsequent gas generation to permit maximum room closure) were used to predict irregular arrays of closely packed CCOs after 1000 years, when room closure has asymptotically approached maximum compaction. Models of spheres or cylinders with 380 fissile gram equivalent of plutonium (as oxide) at the predicted irregular compacted spacing demonstrate that an array of CCO containers is not critical when surrounded by salt and magnesium oxide, provided the mass of hydrogenous material shipped in CCO containers (usually plastics) is controlled or boron carbide (a neutron poison) is mixed with the fissile contents.

12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗

DOE OSTI2023

FPGA Acceleration of GCN in Light of the Symmetry of Graph Adjacency Matrix

Graph Convolutional Neural Networks (GCNs) are widely used to process large-scale graph data. Different from deep neural networks (DNNs), GCNs are sparse, irregular, and unstructured, posing unique challenges to hardware acceleration with regular processing elements (PEs). In particular, the adjacency matrix of a GCN is extremely sparse, leading to frequent but irregular memory access, low spatial/temporal data locality and poor data reuse. Furthermore, a realistic graph usually consists of unstructured data (e.g., unbalanced distributions), creating significantly different processing times and imbalanced workload for each node in GCN acceleration. To overcome these challenges, we propose an end-to-end hardware-software co-design to accelerate GCNs on resource-constrained FPGAs with the features including: (1) A custom dataflow that leverages symmetry along the diagonal of the adjacency matrix to accelerate feature aggregation for undirected graphs. We utilize either the upper or the lower triangular matrix of the adjacency matrix to perform aggregation in GCN to improve data reuse. (2) Unified compute cores for both aggregation and transform phases, with full support to the symmetry-based dataflow. These cores can be dynamically reconfigured to the systolic mode for transformation or as individual accumulators for aggregation in GCN processing. (3) Preprocessing of the graph in software to rearrange the edges and features to match the custom dataflow. This step improves the regularity in memory access and data reuse in the aggregation phase. Moreover, we quantize the GCN precision from FP32 to INT8 to reduce the memory footprint without losing the inference accuracy. We implement our accelerator design in Intel Stratix10 MX FPGA board with HBM2, and demonstrate 1.3x-110.5x improvement in end-to-end GCN latency as compared to the state-of the-art FPGA implementations, on the graph datasets of Cora, Pubmed, Citeseer and Reddit.

Nair, Gopikrishnan R.↗

DOE OSTI2022

Cutting Corners: Curvilinear-Surface-Based Gravity Models for Asteroids and Comets

We report that asteroids and comets are often highly irregular in shape and can contain large density inhomogenities. For such bodies, the simple point-mass gravity model does not capture the dynamics of the environment and this has driven a need for higher fidelity alternatives. A number of approaches have been developed with one of the most popular being the analytic polyhedral model. The analytic polyhedral model approximates the irregular shaped body as a polyhedron, typically consisting of triangular facets, with some assumed internal density distribution. Several analytic formulations have been derived for the gravitational fields of a constant-density polyhedron. A thorough history of the model is provided in Ref. [6] as well as a comparison of the implementations of Refs. [2–4]. The three versions provide near identical accuracy with the implementation of Werner requiring the fewest transcendental function evaluations suggesting its superior efficiency. Implementations with linear density contrasts and arbitrary polynomial density contrasts have also been developed.

79 ASTRONOMY AND ASTROPHYSICS↗

DOE OSTI2024

Addressing GPU memory limitations for Graph Neural Networks in High-Energy Physics applications

Introduction Reconstructing low-level particle tracks in neutrino physics can address some of the most fundamental questions about the universe. However, processing petabytes of raw data using deep learning techniques poses a challenging problem in the field of High Energy Physics (HEP). In the Exa.TrkX Project, an illustrative HEP application, preprocessed simulation data is fed into a state-of-art Graph Neural Network (GNN) model, accelerated by GPUs. However, limited GPU memory often leads to Out-of-Memory (OOM) exceptions during training, due to the large size of models and datasets. This problem is exacerbated when deploying models on High-Performance Computing (HPC) systems designed for large-scale applications. Methods We observe a high workload imbalance issue during GNN model training caused by the irregular sizes of input graph samples in HEP datasets, contributing to OOM exceptions. We aim to scale GNNs on HPC systems, by prioritizing workload balance in graph inputs while maintaining model accuracy. Our paper introduces diverse balancing strategies aimed at decreasing the maximum GPU memory footprint and avoiding the OOM exception, across various datasets. Results Our experiments showcase memory reduction of up to 32.14% compared to the baseline. We also demonstrate the proposed strategies can avoid OOM in application. Additionally, we create a distributed multi-GPU implementation using these samplers to demonstrate the scalability of these techniques on the HEP dataset. Discussion By assessing the performance of these strategies as data loading samplers across multiple datasets, we can gauge their effectiveness in both single-GPU and distributed environments. Our experiments, conducted on datasets of varying sizes and across multiple GPUs, broaden the applicability of our work to various GNN applications that handle input datasets with irregular graph sizes.

Lee, Claire Songhyun↗

DOE OSTI2024

Parallax-corrected VISST-derived pixel-level products from satellite GOES-16

The NASA Langley group led by William Smith produced GOES-16 satellite cloud retrievals over an approximate 10 by 10 degree region over the CACTI field campaign location. These retrievals are described here: https://www.arm.gov/capabilities/vaps/visst and are available for download here . They use algorithms historically called VISST that are now referred to as SatCORPS. More information can be found in Trepte et al. (2019), Minnis et al. (2021), and Yost et al. (2021). If using this dataset, please cite these references, the CACTI VISST dataset DOI found at the download link above, and this dataset’s DOI. The CACTI VISST pixel-level retrievals are on a 2 km spatial grid and available every 15 minutes (every 10 minutes late in the campaign), producing 21,765 files for the entire field campaign between October 2018 and April 2019. They are not corrected for parallax error, which is an offset in the actual geographical location of a cloud above the surface due to the satellite viewing the cloud partly from the side off nadir. This dataset applies a correction for parallax using the location relative to the satellite and the retrieved cloud top height above the surface, which allows the dataset to be geo-located with surface-based observations. The parallax correction for each location depends on the longitude, latitude and cloud top height above ground level (AGL) for that longitude and latitude in the original VISST files. The cloud top height AGL requires first computing the surface elevation at each VISST grid point. Data from the Advanced Spaceborne Thermal Emission and Reflection (ASTER) Global Digital Elevation Map Version 3 at 30-m resolution is projected onto the VISST grid using conservative coarsening (conserving surface elevation) in the xESMF Python package. The surface elevation is then subtracted from the VISST-retrieved cloud top height above mean sea level. These cloud top heights AGL are then combined with longitude and latitude to estimate the latitude and longitude corrections. Due to variability in cloud top height, the parallax shifts produce an irregular grid of values since higher cloud tops are shifted further than lower cloud tops. A ball tree-based neighbor search with Haversine distance is performed using the Python-based scikit-learn library to find the nearest VISST grid point to each parallax correction-shifted point. The data value of the shifted point is then assigned to that VISST grid point. In this manner, the irregular geographical shifts to correct for parallax are projected back to the rectilinear VISST grid. Because relatively higher clouds should obscure lower clouds, the variable values for the highest cloud top are preferentially chosen if two or more values are assigned to a grid point. The parallax correction should be viewed as an improved but still imperfect estimation of the cloud top locations, largely because the cloud top height is an imperfect retrieval. Please see the attached README document for further information. Users are encouraged to contact the authors with any additional questions.

54 ENVIRONMENTAL SCIENCES↗