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232 records · Page 13

Multigrid Reduction in Time for Nonlinear Parabolic Problems

The need for parallel-in-time is being driven by changes in computer architectures, where future speed-ups will be available through greater concurrency, but not faster clock speeds, which are stagnant.This leads to a bottleneck for sequential time marching schemes, because they lack parallelism in the time dimension. Multigrid Reduction in Time (MGRIT) is an iterative procedure that allows for temporal parallelism by utilizing multigrid reduction techniques and a multilevel hierarchy of coarse time grids. MGRIT has been shown to be effective for linear problems, with speedups of up to 50 times. The goal of this work is the efficient solution of nonlinear problems with MGRIT, where efficient is defined as achieving similar performance when compared to a corresponding linear problem. As our benchmark, we use the p-Laplacian, where p = 4 corresponds to a well-known nonlinear diffusion equation and p = 2 corresponds to our benchmark linear diffusion problem. When considering linear problems and implicit methods, the use of optimal spatial solvers such as spatial multigrid imply that the cost of one time step evaluation is fixed across temporal levels, which have a large variation in time step sizes. This is not the case for nonlinear problems, where the work required increases dramatically on coarser time grids, where relatively large time steps lead to worse conditioned nonlinear solves and increased nonlinear iteration counts per time step evaluation. This is the key difficulty explored by this paper. We show that by using a variety of strategies, most importantly, spatial coarsening and an alternate initial guess to the nonlinear time-step solver, we can reduce the work per time step evaluation over all temporal levels to a range similar with the corresponding linear problem. This allows for parallel scaling behavior comparable to the corresponding linear problem.

97 MATHEMATICS AND COMPUTING↗

Self-balanced modulation and magnetic rebalancing method for parallel multilevel inverters

A self-balanced modulation method and a closed-loop magnetic flux rebalancing control method for parallel multilevel inverters. The combination of the two methods provides for balancing of the magnetic flux of the inter-cell transformers (ICTs) of the parallel multilevel inverters without deteriorating the quality of the output voltage. In various embodiments a parallel multi-level inverter modulator is provide including a multi-channel comparator to generate a multiplexed digitized ideal waveform for a parallel multi-level inverter and a finite state machine (FSM) module coupled to the parallel multi-channel comparator, the FSM module to receive the multiplexed digitized ideal waveform and to generate a pulse width modulated gate-drive signal for each switching device of the parallel multi-level inverter. The system and method provides for optimization of the output voltage spectrum without influence the magnetic balancing.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A multilevel cost-space approach to solving the balanced long transportation problem

We develop a multilevel scheme for solving the balanced long transportation problem, that is, given a set (c(sub kj)) of shipping costs from a set of M supply nodes S(sub k) to a set of N demand nodes D(sub j), we seek to find a set of flows, (x(sub kj)), that minimizes the total cost Sigma(sub k=1)(exp M) Sigma(sub j=1)(exp N) x(sub kj)c(sub kj). We require that the problem be balanced, that is, the total demand must equal the total supply. Solution techniques for this problem are well known from optimization and linear programming. We examine this problem, however, in order to develop principles that can then be applied to more intractible problems of optimization. We develop a multigrid scheme for solving the problem, defining the grids, relaxation, and intergrid operators. Numerical experimentation shows that this line of research may prove fruitful. Further research directions are suggested.

Cavanaugh, Kevin J.↗

Real-Time Simulation of Modular Multilevel Converters

Modular multilevel converters (MMCs) are one of the most popular configurations of voltage-source converters (VSCs) used in applications like high-voltage direct current (HVdc) transmission systems and flexible alternate current transmission systems (FACTS). They have a large number of modules with thousands of capacitors and semiconductor devices, which make it hard to simulate in real-time. In this paper, a low-cost high-performance computing (HPC) configuration to simulate MMCs in real-time is proposed. The configuration uses a HPC digital signal processor (DSP) with 8 cores. An advanced MMC simulation algorithm is implemented using HPC techniques to optimize the real-time performance in the DSP. A comparison is performed with existing solutions to show the superiority of the proposed configuration and algorithms.

Debnath, Suman↗

Multilevel Error Estimation and Adaptive h-Refinement for Cartesian Meshes with Embedded Boundaries

This paper presents the development of a mesh adaptation module for a multilevel Cartesian solver. While the module allows mesh refinement to be driven by a variety of different refinement parameters, a central feature in its design is the incorporation of a multilevel error estimator based upon direct estimates of the local truncation error using tau-extrapolation. This error indicator exploits the fact that in regions of uniform Cartesian mesh, the spatial operator is exactly the same on the fine and coarse grids, and local truncation error estimates can be constructed by evaluating the residual on the coarse grid of the restricted solution from the fine grid. A new strategy for adaptive h-refinement is also developed to prevent errors in smooth regions of the flow from being masked by shocks and other discontinuous features. For certain classes of error histograms, this strategy is optimal for achieving equidistribution of the refinement parameters on hierarchical meshes, and therefore ensures grid converged solutions will be achieved for appropriately chosen refinement parameters. The robustness and accuracy of the adaptation module is demonstrated using both simple model problems and complex three dimensional examples using meshes with from 10(exp 6), to 10(exp 7) cells.

Aftosmis, M. J.↗

Buckling and vibration analysis of laminated panels using VICONOPT

The analysis aspects of the 23,000-line FORTRAN program VIPASA with constraints and optimization (VICONOPT) are described. Overall stiffness matrices assembled from the earlier exact vibration and instability of plate assemblies including shear and anisotropy (VIPASA) flat plate stiffnesses are optionally coupled by Langrangian multipliers to find critical buckling loads, or natural frequencies of undamped vibration, of prismatic assemblies of anisotropic flat plates with arbitrarily located point supports or simple transverse supporting frames. The longitudunal continuity of typical wing and fuselage panels is closely approximated because the solutions are for the infinitely long structure obtained by repeating a bay and its supports longitudinally. Any longitudinally invariant in-plane plate stresses are permitted, and very rapid solutions are guaranteed by numerous refinements, including multilevel substructuring and a method for repetitive cross sections that is exact for regular polygons used to represent cylinders. Modal displacements and stresses in or between plies of laminated plates are calculated and plotted, with values being recovered at all nodes of substructures. Comparison with usual approximate finite-element methods confirms that, for comparably converged solutions, VICONOPT is typically between 100 and 10(exp 4) times faster.

Kennedy, David↗

Application of the inverse fast multipole method as a preconditioner in a 3D Helmholtz boundary element method

Here we investigate an efficient preconditioning of iterative methods (such as GMRES) for solving dense linear systems Ax = b that follow from a boundary element method (BEM) for the 3D Helmholtz equation, focusing on the low-frequency regime. While matrix–vector products in GMRES can be accelerated through the low-frequency fast multipole method (LFFMM), the BEM often remains computationally expensive due to the large number of GMRES iterations. We propose the application of the inverse fast multipole method (IFMM) as a preconditioner to accelerate the convergence of GMRES. The IFMM is in essence an approximate direct solver that uses a multilevel hierarchical decomposition and low-rank approximations. The proposed IFMM-based preconditioning has a tunable parameter ε that balances the cost to construct a preconditioner M, which is an approximation of A -1 , and the cost to perform the iterative process by means of M. Namely, using a small (respectively, large) value of ε takes a long (respectively, short) time to construct M, while the number of iterations can be small (respectively, large). A comprehensive set of numerical examples involving various boundary value problems with complicated geometries and mixed boundary conditions is presented to validate the efficiency of the proposed method. We show that the IFMM preconditioner (with a nearly optimal ε of 10 -2 ) clearly outperforms some common preconditioners for the BEM, achieving 1.2–10.8 times speed-up of the computations, in particular when the scale of the underlying scatterer is about five wavelengths or more. In addition, the IFMM preconditioner is capable of solving complicated problems (in a reasonable amount of time) that BD preconditioner can not.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Machine Learning Applied to a Variable Charge Atomistic Model for Cu/Hf Binary Alloy Oxide Heterostructures [Machine Learning a Variable Charge Atomistic Model for Cu/Hf Binary Alloy Oxide Heterostructures]

Alloy oxide heterostructures are essential for a wide variety of energy applications, including anticorrosion coatings, bifunctional catalysis, energy storage, as well as emerging platforms for multilevel nonvolatile memory and neuromorphic devices. The key role played by oxide composition, density, and stoichiometry in governing electrochemical reactions, interface structure, and ionic transport in alloy oxides remains largely unknown. This is primarily due to the lack of variable charge interatomic potential models that can adequately describe the various atomic/ionic interactions in alloy oxides within a unified framework. Here, we introduce a charge transfer ionic potential (CTIP) model for Cu/Hf/O alloy system and demonstrate its ability to accurately capture the complex potential energy surface owing to dynamically varying interactions, including metallic (Cu/Hf), ionic (Cu/Hf/Ox), mixed environment (interfaces). We leverage supervised machine learning methods powered by genetic algorithms coupled with local simplex optimization to efficiently navigate through a high-dimensional parameter space and identify an optimum set of an independent set of CTIP parameters. We train our model against an extensive first-principles based data set that includes lattice constants, cohesive energies, equations of state, and elastic constants of various experimentally observed polymorphs of hafnia, copper oxide, hafnium, as well as copper. Our machine-learned CTIP model captures the structure, elastic properties, thermodynamics, and energetic ordering of various polymorphs. It also accurately predicts the surface properties of both oxides and their metals. To demonstrate the suitability of our CTIP model for investigating dynamic processes, we employed it to identify the atomistic scale mechanisms associated with the initial nanoscale oxidation and surface oxide growth on Cu-doped hafnia surfaces. Here, our machine-learned CTIP model can be used to probe the dynamic response of Cu/Hf/O alloy interfaces subjected to external stimuli (e.g., electric field, pressure, temperature, strain, etc.) and a variety of atomistic phenomena including the dynamics of switching in emerging neuromorphic platforms.

36 MATERIALS SCIENCE↗

Prevalence and Predictors of Neoadjuvant Therapy for Stage IIIA Non-Small Cell Lung Cancer in the National Cancer Database: Importance of Socioeconomic Status and Treating Institution

Purpose: The optimal locoregional therapy for stage IIIA non-small cell lung cancer (NSCLC) is controversial, with definitive chemoradiation therapy (CRT) and neoadjuvant therapy followed by surgery (NT-S) serving as competing strategies. In this study, we used the National Cancer Database to determine the prevalence and predictors of NT in a large, modern cohort of patients. Methods and Materials: Patients with stage IIIA NSCLC treated with CRT or NT-S between 2003 and 2010 at programs accredited by the Commission on Cancer were included. Predictors were categorized as clinical, time/geographic, socioeconomic, and institutional. In accord with the National Cancer Database, institutions were classified as academic/research program and as comprehensive and noncomprehensive community cancer centers. Logistic regression and random effects multilevel logistic regression were performed for univariable and multivariable analyses, respectively. Results: The cohort consisted of 18,581 patients, 3,087 (16.6%) of whom underwent NT-S (10.6% induction CRT, 6% induction chemotherapy). The prevalence of NT-S was constant over time, but there were significant relative 31% and 30% decreases in pneumonectomy and right-sided pneumonectomy, respectively, over time (P trend <.02). In addition to younger age, lower T stage, and favorable comorbidity score, indicators of higher socioeconomic status were strong independent predictors of NT-S, including white race, higher income, and private/managed insurance. The type of institution (academic/research program vs comprehensive or noncomprehensive community cancer centers, odds ratio 1.54 and 2.08, respectively) strongly predicted NT-S, but treatment volume did not. Conclusions: Neoadjuvant therapy followed by surgery was an uncommon treatment approach in Commission on Cancer programs, and the prevalence of postinduction pneumonectomy decreased over time. Higher socioeconomic status and treatment at academic institutions were significant predictors of NT-S. Further research should be performed to enable a better understanding of these disparities.

62 RADIOLOGY AND NUCLEAR MEDICINE↗

CommBench: Micro-Benchmarking Hierarchical Networks with Multi-GPU, Multi-NIC Nodes

Modern high-performance computing systems have multiple GPUs and network interface cards (NICs) per node. The resulting network architectures have multilevel hierarchies of subnetworks with different interconnect and software technologies. These systems offer multiple vendor-provided communication capabilities and library implementations (IPC, MPI, NCCL, RCCL, OneCCL) with APIs providing varying levels of performance across the different levels. Understanding this performance is currently difficult because of the wide range of architectures and programming models (CUDA, HIP, OneAPI). We present CommBench, a library with cross-system portability and a high-level API that enables developers to easily build microbenchmarks relevant to their use cases and gain insight into the performance (bandwidth & latency) of multiple implementation libraries on different networks. We demonstrate CommBench with three sets of microbenchmarks that profile the performance of six systems. Our experimental results reveal the effect of multiple NICs on optimizing the bandwidth across nodes and also present the performance characteristics of four available communication libraries within and across nodes of NVIDIA, AMD, and Intel GPU networks.

Hidayetoglu, Mert↗

Enhanced Performance of Dual Inverter with a Floating Capacitor for Motor Drive Applications

This paper studies a dual inverter supplied by a DC-link and a floating capacitor (FC), emerged as a promising inverter topology for motor drive applications. For this type of inverter, the voltage ratio between the DC-link and the FC can be actively controlled. This ratio design is crucial as it essentially defines both the DC-link voltage utilization and the inverter output quality. Several voltage ratios have previously been discussed to enhance the dual inverter performance, but only one aspect, either the voltage utilization or the output quality, is investigated. As a result, although one performance aspect can be improved, the other aspect has been adversely affected. In this work, a comparative study considering both aspects is carried out for all the possible voltage ratios. Based on this analysis, the optimal ratios for different inverter modulation indices are identified. This is followed by proposing a ratio selection strategy to double the voltage utilization without degrading the output quality. Furthermore, this strategy enables an electric drive to work at a higher maximum speed without flux weakening for a given DC-link voltage. The claimed advantages have been proved by experimental tests on an open-end windings induction motor drive.

42 ENGINEERING↗

An improved multilevel Monte Carlo method for estimating probability distribution functions in stochastic oil reservoir simulations

In this paper, we develop an improved multilevel Monte Carlo (MLMC) method for estimating cumulative distribution functions (CDFs) of a quantity of interest, coming from numerical approximation of large-scale stochastic subsurface simulations. Compared with Monte Carlo (MC) methods, that require a significantly large number of high-fidelity model executions to achieve a prescribed accuracy when computing statistical expectations, MLMC methods were originally proposed to significantly reduce the computational cost with the use of multifidelity approximations. The improved performance of the MLMC methods depends strongly on the decay of the variance of the integrand as the level increases. However, the main challenge in estimating CDFs is that the integrand is a discontinuous indicator function whose variance decays slowly. To address this difficult task, we approximate the integrand using a smoothing function that accelerates the decay of the variance. In addition, we design a novel a posteriori optimization strategy to calibrate the smoothing function, so as to balance the computational gain and the approximation error. The combined proposed techniques are integrated into a very general and practical algorithm that can be applied to a wide range of subsurface problems for high-dimensional uncertainty quantification, such as a fine-grid oil reservoir model considered in this effort. The numerical results reveal that with the use of the calibrated smoothing function, the improved MLMC technique significantly reduces the computational complexity compared to the standard MC approach. Finally, we discuss several factors that affect the performance of the MLMC method and provide guidance for effective and efficient usage in practice.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

Mesospheric heating due to convectively excited gravity waves - A case study

A series of at least daily rocket soundings of the mesosphere at Wallops Island, Virginia (37 deg 50 min N, 75 deg 29 min W), in August and September 1976 reveal near simultaneity between rapid temperature rises and tropospheric convection in the form of squall lines. A multilevel numerical model is developed to test the hypothesis that the convection and warmings are related via internal gravity waves. Some features of the model are (1) the wave energy source is expressed in terms of cloud-base mass flux, plume diameter and buoyant updraft velocity; (2) the turbulent-viscous gravity wave dissipation is limited to above 55 km and is parameterized on the basis of findings by Hines (1965). Significant findings are: (1) mesospheric heating rates of the same order as those observed result for reasonable values of the convective parameters and in situ dissipation time scales; (2) only gravity waves confined to a well-defined wavelength and frequency interval are able to propagate upward to mesospheric altitudes; (3) heating rates are strongly dependent on plume diameter and updraft velocity; and (4) for a given cloud-base mass flux, heating rates are optimized for a plume updraft velocity of 10 m/s.

Clark, J. H. E.↗

Multigrid Reduction in Time for Nonlinear Parabolic Problems: A Case Study

The need for parallelism in the time dimension is being driven by changes in computer architectures, where performance increases are now provided through greater concurrency, not faster clock speeds. This creates a bottleneck for sequential time marching schemes because they lack parallelism in the time dimension. Multigrid reduction in time (MGRIT) is an iterative procedure that allows for temporal parallelism by utilizing multigrid reduction techniques and a multilevel hierarchy of coarse time grids. MGRIT has been shown to be effective for linear problems, with speedups of up to 50 times. The goal of this work is the efficient solution of nonlinear problems with MGRIT, where efficiency is defined as achieving similar performance when compared to an equivalent linear problem. The benchmark nonlinear problem is the p-Laplacian, where p=4 corresponds to a well-known nonlinear diffusion equation and p=2 corresponds to the standard linear diffusion operator, our benchmark linear problem. The key difficulty encountered is that the nonlinear time-step solver becomes progressively more expensive on coarser time levels as the time-step size increases. To overcome such difficulties, multigrid research has historically targeted an accumulated body of experience regarding how to choose an appropriate solver for a specific problem type. To that end, this paper develops a library of MGRIT optimizations and modifications, most important an alternate initial guess for the nonlinear time-step solver and delayed spatial coarsening, that will allow many nonlinear parabolic problems to be solved with parallel scaling behavior comparable to the corresponding linear problem.

parareal↗

Statistical behaviour of adaptive multilevel splitting algorithms in simple models

Adaptive multilevel splitting algorithms have been introduced rather recently for estimating tail distributions in a fast and efficient way. In particular, they can be used for computing the so-called reactive trajectories corresponding to direct transitions from one metastable state to another. The algorithm is based on successive selection–mutation steps performed on the system in a controlled way. It has two intrinsic parameters, the number of particles/trajectories and the reaction coordinate used for discriminating good or bad trajectories. We investigate first the convergence in law of the algorithm as a function of the timestep for several simple stochastic models. Second, we consider the average duration of reactive trajectories for which no theoretical predictions exist. The most important aspect of this work concerns some systems with two degrees of freedom. They are studied in detail as a function of the reaction coordinate in the asymptotic regime where the number of trajectories goes to infinity. We show that during phase transitions, the statistics of the algorithm deviate significatively from known theoretical results when using non-optimal reaction coordinates. In this case, the variance of the algorithm is peaking at the transition and the convergence of the algorithm can be much slower than the usual expected central limit behaviour. The duration of trajectories is affected as well. Moreover, reactive trajectories do not correspond to the most probable ones. Such behaviour disappears when using the optimal reaction coordinate called committor as predicted by the theory. We finally investigate a three-state Markov chain which reproduces this phenomenon and show logarithmic convergence of the trajectory durations.

71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗

Folding and Assembly of Short α, β, γ -Hybrid Peptides: Minor Variations in Sequence and Drastic Differences in Higher-Level Structures

Multilevel protein structures typically involve polypeptides of sufficient lengths. Here we report the folding and assembly of seven short tetrapeptides sharing the same types of α-, β-, and aromatic γ-amino acid residues. These are two sets of hybrid peptides, with three members in one set and four in the other, having complementary hydrogen-bonding sequences that were hypothesized to pair into linear H-bonded duplexes. However, instead of undergoing the anticipated pairing, the initially examined three oligomers, 1 and 2a or 2b, differing only in their central αβ hybrid dipeptide sequence, do not associate with each other and exhibit distinctly different folding behavior. Experiments based on NMR and mass spectrometry, along with computational studies and systematic inference, reveal that oligomer 1 folds into an expanded β-turn containing an unusual hybrid α/β-amino acid sequence composed of glycine and β-alanine, two α- and β-amino acid residues that are conformationally most flexible, and peptides 2a and 2b adopt a noncanonical, extended helical conformation and dimerize into double helices undergoing rapid conformational exchange or helix inversion. The different central dipeptide sequences, αβ vs βα, result in drastically different intramolecular H-bonding patterns that are responsible for the observed folding behavior of 1 and 2. The revealed turn and double helix have few natural or synthetic counterparts, and provide novel and unique folding prototypes based on which chiral α- and β-amino acids are incorporated. The resultant derivatives 1a, 1b, 2c, and 2d follow the same folding and assembling behavior and demonstrate the generality of this system with the formation of expanded β-turns and double helices with enhanced folding stabilities, hampered helix inversion, as well as defined and dominant helical sense. This work has demonstrated the unique capability of synthetic foldamers in generating structures with fascinating folding and assembling behavior. As a result, the revealed systems offer ample opportunity for further structural optimization and applications.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗