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Search indexed NASA NTRS and DOE OSTI research on propulsion, heat transfer, battery materials and energy systems. Follow report and document links to the original sources.

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At least 559 records · Page 31

Accelerating Bilevel Optimization With Hierarchical Many-Threaded Parallel Differential Evolution

Bilevel optimization is encountered in many relevant real-world applications. The main feature of this type of problem is that an upper-level optimization problem is constrained by a nested lower-level optimization problem. Because of this nested structure, bilevel problems (BLPs) are usually computationally expensive to solve. Differential evolution (DE) has demonstrated promising results in solving BLPs of relatively small scales. As the problem scale increases, the decision space becomes intrinsically larger, requiring a growing number of function evaluations for the method to work properly. In this context, heavy parallelization and high-performance computing techniques are indispensable to enable the resolution of more complex and challenging optimization problems. Hence, we propose a hierarchical many-threaded parallel DE approach for BLPs, where both levels are parallelized. The computational experiments demonstrate that the parallel implementation achieved runtime speeds ranging from 44 to 2559 times faster than the sequential version on a well-known scalable SMD benchmark test problem when executed on an NVIDIA A100 GPU. The findings indicate that the algorithm’s convergence is strongly influenced by the number of both upper- and lower-level generations. Moreover, the success of experiments with large-scale problems is closely linked to the choice of small population sizes.

Dufek, Amanda S↗

Fast and Accurate Intersections on a Sphere

We introduce a fast, high-precision algorithm for calculating intersections between great circle arcs and lines of constant latitude on the unit sphere. We first propose a simplified intersection point formula with improved speed and numerical robustness over the ones traditionally implemented in geoscience software. We then show how algorithms based on the concept of error-free transformations (EFT) can be applied to evaluate this formula within a relative error bound that is on the order of machine precision. Here, we demonstrate that, with a vectorized and parallelized implementation, this enhanced accuracy is achieved with no compute time overhead compared to a direct calculation in hardware floating point, making our algorithm suitable for performance-sensitive applications like regridding of high-resolution climate data. In contrast, evaluating our formula using high-precision data types like quadruple precision and arbitrary precision, or using the robust intersection computation routines from the Computational Geometry Algorithms Library, leads to significant computational overhead, especially since these alternatives inhibit vectorization. More generally, our work demonstrates how EFT techniques can be combined and extended to implement nontrivial geometric calculations with high accuracy and speed.

Environmental sciences↗

Integrated Model, Batch and Domain Parallelism in Training Neural Networks

We propose a new integrated method of exploiting model, batch and domain parallelism for the training of deep neural networks (DNNs) on large distributed-memory computers using minibatch stochastic gradient descent (SGD). Our goal is to find an efficient parallelization strategy for a fixed batch size using $P$ processes. Our method is inspired by the communication-avoiding algorithms in numerical linear algebra. We see $P$ processes as logically divided into a $P_r \times P_c$ grid where the $P_r$ dimension is implicitly responsible for model/domain parallelism and the $P_c$ dimension is implicitly responsible for batch parallelism. In practice, the integrated matrix-based parallel algorithm encapsulates these types of parallelism automatically. We analyze the communication complexity and analytically demonstrate that the lowest communication costs are often achieved neither with pure model nor with pure data parallelism. We also show how the domain parallel approach can help in extending the theoretical scaling limit of the typical batch parallel method.

97 MATHEMATICS AND COMPUTING↗

KinCat v.1.0

SAND2024-02099O The software is designed to allow researchers to perform kinetic Monte Carlo (KMC) simulations of catalytic reactions on a 2D lattice. The code is written efficiently to run on a variety of shared memory computing architectures (e.g. GPU, multi-core) and to natively express the full complexity of lateral interactions on reaction rates. The software allows researchers to perform KMC simulations of catalytic reactions on a 2D lattice. It uses parallel shared-memory computing architectures to reduce run-times and allows for simultaneous simulation of multiple independent runs. 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.

Najm, Habib↗

Beam Dynamics Simulations of Transient Beam Loading Effects in the 10GeV EIC Electron Storage Ring

We report on beam dynamics studies of transient beam loading effects in the 10 GeV EIC electron storage ring [1]. The studies are carried out with time-dependent Vlasov-Fokker-Planck simulations performed with the parallel, particle tracking code SPACE [2], which allows to follow self-consistently the dynamics of h bunches, where h in the number of RF buckets, in arbitrary multi-bunch configurations. The specific goal of the numerical simulations is to determine stable RF cavity settings under heavy beam loading. We also study the option to operate with a passive, third-harmonic cavity (3HC) system for bunch lengthening, addressing both stability and the performance limitation due to a gap in the uniform filling pattern for ion clearing.

43 PARTICLE ACCELERATORS↗

LANL/LLNL 240 Pu( n,f ) Prompt Fission Neutron Spectrum Measurement (Q4 FY2022 Progress Report)

The report details the joint LANL/LLNL measurement of the 240 Pu( n,f ) prompt fission neutron spectrum (PFNS) for incident neutron energies from 1–20 MeV. A summary of the experimental setup, including details of the parallel-plate avalanche counter (PPAC) used for this experiment, beam time awarded and received, and adaptations made for specifically for this experiment are described in Sec. II. Some preliminary results obtained with a portion of the total available statistics from the executed experiment are then described in Sec. III with a discussion of potential benefits and losses if more data were collected. Finally, some primary tasks remaining to convert these data to final results are discussed in Sec. IV.

73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗

TURBULENCE-GENERATED PROTON-SCALE STRUCTURES IN THE TERRESTRIAL MAGNETOSHEATH

Recent results of numerical magnetohydrodynamic simulations suggest that in collisionless space plasmas, turbulence can spontaneously generate thin current sheets. These coherent structures can partially explain the intermittency and the non-homogenous distribution of localized plasma heating in turbulence. In this Letter, Cluster multi-point observations are used to investigate the distribution of magnetic field discontinuities and the associated small-scale current sheets in the terrestrial magnetosheath downstream of a quasi-parallel bow shock. It is shown experimentally, for the first time, that the strongest turbulence-generated current sheets occupy the long tails of probability distribution functions associated with extremal values of magnetic field partial derivatives. During the analyzed one-hour time interval, about a hundred strong discontinuities, possibly proton-scale current sheets, were observed.

79 ASTRONOMY AND ASTROPHYSICS↗

High Performance Interactive System Dynamics Visualization

This brochure describes a system dynamics simulation (SD) framework that supports an end-to-end analysis workflow that is optimized for deployment on ESIF facilities(Peregrine and the Insight Center). It includes (I) parallel and distributed simulation of SD models, (ii) real-time 3D visualization of running simulations, and (iii) comprehensive database-oriented persistence of simulation metadata, inputs, and outputs.

97 MATHEMATICS AND COMPUTING↗

High Performance Interactive System Dynamics Visualization

This presentation describes a system dynamics simulation (SD) framework that supports an end-to-end analysis workflow that is optimized for deployment on ESIF facilities(Peregrine and the Insight Center). It includes (I) parallel and distributed simulation of SD models, (ii) real-time 3D visualization of running simulations, and (iii) comprehensive database-oriented persistence of simulation metadata, inputs, and outputs.

97 MATHEMATICS AND COMPUTING↗

Parallel physics-informed neural networks via domain decomposition

Here we develop a distributed framework for the physics-informed neural networks (PINNs) based on two recent extensions, namely conservative PINNs (cPINNs) and extended PINNs (XPINNs), which employ domain decomposition in space and in time-space, respectively. This domain decomposition endows cPINNs and XPINNs with several advantages over the vanilla PINNs, such as parallelization capacity, large representation capacity, efficient hyperparameter tuning, and is particularly effective for multi-scale and multi-physics problems. Here, we present a parallel algorithm for cPINNs and XPINNs constructed with a hybrid programming model described by MPI + X, where X ∈ {CPUs, GPUs}. The main advantage of cPINN and XPINN over the more classical data and model parallel approaches is the flexibility of optimizing all hyperparameters of each neural network separately in each subdomain. We compare the performance of distributed cPINNs and XPINNs for various forward problems, using both weak and strong scalings. Our results indicate that for space domain decomposition, cPINNs are more efficient in terms of communication cost but XPINNs provide greater flexibility as they can also handle time-domain decomposition for any differential equations, and can deal with any arbitrarily shaped complex subdomains. To this end, we also present an application of the parallel XPINN method for solving an inverse diffusion problem with variable conductivity on the United States map, using ten regions as subdomains.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Virtual Time III, Part 2: Combining Conservative and Optimistic Synchronization

This is Part 2 of a trio of works intended to provide a unifying framework in which conservative and optimistic synchronization for parallel discrete event simulations can be freely and transparently combined in the same logical process on an event-by-event basis. Here, in this article, we continue the outline of an approach called Unified Virtual Time (UVT) that was introduced in Part 1, showing in detail via two extended examples how conservative synchronization can be refactored and combined with optimistic synchronization in the UVT framework. We describe UVT versions of both a basic time windowing algorithm called Unified Simple Time Windows and a refactored version of the Chandy-Misra-Bryant Null Message algorithm called Unified CMB.

97 MATHEMATICS AND COMPUTING↗

A novel second-order non-linear optical coordination polymer with three-fold interpenetrated CdSO{sub 4}-type network constructed by carboxylate–sulfonate ligands and strontium ions

A novel strontium carboxylate–sulfonate coordination polymer, [Sr(HSIP)(H{sub 2}O){sub 3}]{sub n·}nH{sub 2}O (1) (NaH{sub 2}SIP=5-sulfoisophthalic monosodium salt) has been synthesized by hydrothermal reaction. It was characterized by X-ray single crystal diffraction, infrared spectroscopy, elemental and thermogravimetric analysis. Each strontium atom is eight-coordinate with a distorted bicapped trigonal prismatic arrangement. The whole HSIP{sup 2−} ligand acts as a η{sup 5}μ{sup 4} bridge to generate three-fold interpenetrated CdSO{sub 4}-type network structure, which is constructed from the left- and right-handed helixes paralleled to each other bridged by the HSIP{sup 2−} ligands. The luminescence spectrum indicates an emission maximum at 459 nm. Compound 1 shows a second harmonic generation (SHG) response that is 4 times that of KH{sub 2}PO{sub 4}. - Graphical abstract: The whole HSIP{sup 2−} ligands act as η{sup 5}μ{sup 4} bridges with strontium ions, and the strontium ion is eight-coordinated, showing a distorted bicapped trigonal prism geometry. - Highlights: • A novel coordination polymer with a CdSO{sub 4}-type network structure was synthesized. • It shows a second harmonic generation response that is 4 times that of KH{sub 2}PO{sub 4}. • It is constructed from the helixes paralleled to each other.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Impact of Blockchain Delay on Grid-Tied Solar Inverter Performance

This paper investigates the impact of the delay resulting from a blockchain, a promising security measure, for a hierarchical control system of inverters connected to the grid. The blockchain communication network is designed at the secondary control layer for resilience against cyberattacks. To represent the latency in the communication channel, a model is developed based on the complexity of the blockchain framework. Taking this model into account, this work evaluates the plant’s performance subject to communication delays, introduced by the blockchain, among the hierarchical control agents. In addition, this article considers an optimal model-based control strategy that performs the system’s internal control loop. The work shows that the blockchain’s delay size influences the convergence of the power supplied by the inverter to the reference at the point of common coupling. In the results section, real-time simulations on OPAL-RT are performed to test the resilience of two parallel inverters with increasing blockchain complexity.

41 EE - Solar Energy Technologies Office (EE-4S)↗

Simulating coupled surface–subsurface flows with ParFlow v3.5.0: capabilities, applications, and ongoing development of an open-source, massively parallel, integrated hydrologic model

Surface flow and subsurface flow constitute a naturally linked hydrologic continuum that has not traditionally been simulated in an integrated fashion. Recognizing the interactions between these systems has encouraged the development of integrated hydrologic models (IHMs) capable of treating surface and subsurface systems as a single integrated resource. IHMs are dynamically evolving with improvements in technology, and the extent of their current capabilities are often only known to the developers and not general users. This article provides an overview of the core functionality, capability, applications, and ongoing development of one open-source IHM, ParFlow. ParFlow is a parallel, integrated, hydrologic model that simulates surface and subsurface flows. ParFlow solves the Richards equation for three-dimensional variably saturated groundwater flow and the two-dimensional kinematic wave approximation of the shallow water equations for overland flow. The model employs a conservative centered finite-difference scheme and a conservative finite-volume method for subsurface flow and transport, respectively. ParFlow uses multigrid-preconditioned Krylov and Newton–Krylov methods to solve the linear and nonlinear systems within each time step of the flow simulations. The code has demonstrated very efficient parallel solution capabilities. ParFlow has been coupled to geochemical reaction, land surface (e.g., the Common Land Model), and atmospheric models to study the interactions among the subsurface, land surface, and atmosphere systems across different spatial scales. This overview focuses on the current capabilities of the code, the core simulation engine, and the primary couplings of the subsurface model to other codes, taking a high-level perspective.

58 GEOSCIENCES↗

Analysis of permeability change in dissolving rough fractures using depth-averaged flow and reactive transport models

Many geophysical problems and engineering applications involve fluid flow through evolving faults and fractures. These situations are typical in CO 2 injection scenarios where supercritical CO 2 or CO 2 –saturated fluids are able to dissolve the solid matrix. Dissolution or precipitation within a fracture could lead to self-reinforcing or self-limiting behavior due to feedbacks from changes in permeability (k). There is limited predictive understanding of this phenomenon. Here, we investigated the case of fracture dissolution using a two-dimensional depth-averaged reactive transport model. The model simulated an acidic fluid dissolving a three-dimensional rough fracture. We observed different dissolution patterns across a wide range of geometric properties and different Peclet and Damkohler numbers (960 cases total). Despite this variation, a persistent linear increase in k with time (t) roughly manifested once the dissolution front advanced through the fracture. The time rate of change of k (k/t) is roughly constant for all simulations. The modeled rate is consistent with a theoretical value based on the parallel plates model and with experimentally derived values. Finally, the results confirm the common presence of linear time-dependence of fracture k due to self-reinforcement.

58 GEOSCIENCES↗

T-FSM: A Scalable Distributed Task-Based System for Frequent Subgraph Pattern Mining from a Big Graph

Finding frequent subgraph patterns in a big graph is an important problem with many applications such as classifying chemical compounds and building indexes to speed up graph queries. Since this problem is NP-hard, some recent parallel and distributed systems have been developed to accelerate the mining. However, they often have a huge memory cost, very long running time, suboptimal load balancing, poor scale-out capability, and possibly inaccurate results. In this article, we propose an efficient system called T-FSM for parallel mining of frequent subgraph patterns in a big graph. T-FSM supports a new anti-monotonic frequentness measure called Fraction-Score, which is more accurate than the widely used MNI measure. The execution engine of T-FSM supports both intra-machine parallelism and inter-machine parallelism. For intra-machine parallelism, T-FSM adopts a novel task-based execution model to ensure high multithreading concurrency, bounded memory consumption, and effective load balancing. For inter-machine parallelism, T-FSM ensures good scale-out performance with a lightweight pattern rebalancing approach that reduces workload skewness of pattern evaluations among machines. To avoid recomputing the contexts for migrated patterns, we design a novel context cache table to support concurrent and asynchronous requesting and caching of remote context data, which can timely evict and garbage collect used pattern contexts that are no longer needed to keep memory consumption bounded. Extensive experiments show that T-FSM is orders of magnitude faster than existing state-of-the-art parallel systems (more than 10×, 51×, 131×, 55× speedup over ScaleMine, DistGraph, Pangolin and Peregrine, respectively) and distributed systems (more than 42× and 88× over ScaleMine and DistGraph, respectively) for frequent subgraph pattern mining, and it scales out satisfactorily to 512 CPU cores on the Polaris supercomputer at Argonne National Laboratory.

97 MATHEMATICS AND COMPUTING↗