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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 55 records · Page 3

True Load Balancing for Matricized Tensor Times Khatri-Rao Product

MTTKRP is the bottleneck operation in algorithms used to compute the CP tensor decomposition. For sparse tensors, utilizing the compressed sparse fibers (CSF) storage format and the CSF-oriented MTTKRP algorithms is important for both memory and computational efficiency on distributed-memory architectures. Existing intelligent tensor partitioning models assume the computational cost of MTTKRP to be proportional to the total number of nonzeros in the tensor. However, this is not the case for the CSF-oriented MTTKRP on distributed-memory architectures. We outline two deficiencies of nonzero-based intelligent partitioning models when CSF-oriented MTTKRP operations are performed locally: failure to encode processors' computational loads and increase in total computation due to fiber fragmentation. We focus on existing fine-grain hypergraph model and propose a novel vertex weighting scheme that enables this model encode correct computational loads of processors. We also propose to augment the fine-grain model by fiber nets for reducing the increase in total computational load via minimizing fiber fragmentation. In this way, the proposed model encodes minimizing the load of the bottleneck processor. In conclusion, parallel experiments with real-world sparse tensors on up to 1024 processors prove the validity of the outlined deficiencies and demonstrate the merit of our proposed improvements in terms of parallel runtimes.

97 MATHEMATICS AND COMPUTING↗

Combining Tensor Decompositions and Graph Analytics to Provide Cyber Situational Awareness at HPC Scale

This paper describes MADHAT (Multidimensional Anomaly Detection fusing HPC, Analytics, and Tensors), an integrated workflow that demonstrates the applicability of HPC resources to the problem of maintaining cyber situational awareness. MADHAT combines two high-performance packages: ENSIGN for large-scale sparse tensor decompositions and HAGGLE for graph analytics. Tensor decompositions isolate coherent patterns of network behavior in ways that common clustering methods based on distance metrics cannot. Parallelized graph analysis then uses directed queries on a representation that combines the elements of identified patterns with other available information (such as additional log fields, domain knowledge, network topology, whitelists and blacklists, prior feedback, and published alerts) to confirm or reject a threat hypothesis, collect context, and raise alerts. MADHAT was developed using the collaborative HPC Architecture for Cyber Situational Awareness (HACSAW) research environment and evaluated on structured network sensor logs collected from Defense Research and Engineering Network (DREN) sites using HPC resources at the U.S. Army Engineer Research and Development Center DoD Supercomputing Resource Center (ERDC DSRC). To date, MADHAT has analyzed logs with over 650 million entries.

Cyber security, Tensor decomposition, graph analyt↗

Stability-driven nonnegative matrix factorization to interpret spatial gene expression and build local gene networks

Spatial gene expression patterns enable the detection of local covariability and are extremely useful for identifying local gene interactions during normal development. The abundance of spatial expression data in recent years has led to the modeling and analysis of regulatory networks. The inherent complexity of such data makes it a challenge to extract biological information. We developed staNMF, a method that combines a scalable implementation of nonnegative matrix factorization (NMF) with a new stability-driven model selection criterion. When applied to a set of Drosophila early embryonic spatial gene expression images, one of the largest datasets of its kind, staNMF identified 21 principal patterns (PP). Providing a compact yet biologically interpretable representation of Drosophila expression patterns, PP are comparable to a fate map generated experimentally by laser ablation and show exceptional promise as a data-driven alternative to manual annotations. Our analysis mapped genes to cell-fate programs and assigned putative biological roles to uncharacterized genes. Finally, we used the PP to generate local transcription factor regulatory networks. Spatially local correlation networks were constructed for six PP that span along the embryonic anterior-posterior axis. Using a two-tail 5% cutoff on correlation, we reproduced 10 of the 11 links in the well-studied gap gene network. In conclusion, the performance of PP with the Drosophila data suggests that staNMF provides informative decompositions and constitutes a useful computational lens through which to extract biological insight from complex and often noisy gene expression data.

59 BASIC BIOLOGICAL SCIENCES↗

A nudged hybrid analysis and modeling approach for realtime wake-vortex transport and decay prediction

Here, we put forth a long short-term memory (LSTM) nudging framework for the enhancement of reduced order models (ROMs) of fluid flows utilizing noisy measurements for air traffic improvements. Toward emerging applications of digital twins in aviation, the proposed approach allows for constructing a realtime predictive tool for wake-vortex transport and decay systems. We build on the fact that in realistic application, there are uncertainties in initial and boundary conditions, model parameters, as well as measurements. Moreover, conventional nonlinear ROMs based on Galerkin projection (GROMs) suffer from imperfection and solution instabilities, especially for advection-dominated flows with slow decay in the Kolmogorov n-width. In the presented LSTM nudging (LSTM-N) approach, we fuse forecasts from a combination of imperfect GROM and uncertain state estimates, with sparse Eulerian sensor measurements to provide more reliable predictions in a dynamical data assimilation framework. We illustrate our concept by solving the two-dimensional vorticity transport equation. We investigate the effects of measurements noise and state estimate uncertainty on the performance of the LSTM-N behavior. We also demonstrate that it can sufficiently handle different levels of temporal and spatial measurement sparsity, and offer a huge potential in developing next-generation digital twin technologies for aerospace applications.

42 ENGINEERING↗

A Hybrid Framework Combining Model-Based and Data-Driven Methods for Hierarchical Decentralized Robust Dynamic State Estimation: Preprint

This paper combines model-based and data-driven methods to develop a hierarchical decentralized robust dynamic state estimator (DSE). A two-level hierarchy is proposed, where the lower level is comprised of robust model-based decentralized DSEs. The state estimates sent from the lower level are received at the upper level, where they are filtered by a robust data- driven DSE, after a principled sparse selection. This selection allows us to shrink the dimension of the problem at the upper level, and hence to speed up the computational time significantly. The proposed hybrid framework does not depend upon the centralized infrastructure of the control centers, thus it can be completely embedded into the wide-area measurement systems. This feature will ultimately facilitate the placement of hierarchical decentralized control schemes at the phasor data concentrator (PDC) locations. Also, the network model is not necessary, thus a topology processor is not required. Finally, there is no assumption on the dynamics of the electric loads. The proposed framework is tested on a 2000-bus network.

24 POWER TRANSMISSION AND DISTRIBUTION↗

A Hybrid Framework Combining Model-Based and Data-Driven Methods for Hierarchical Decentralized Robust Dynamic State Estimation

This paper combines model-based and data-driven methods to develop a hierarchical, decentralized, robust dynamic state estimator (DSE). A two-level hierarchy is proposed, where the lower level consists of robust, model-based, decentralized DSEs. The state estimates sent from the lower level are received at the upper level, where they are filtered by a robust data-driven DSE after a principled sparse selection. This selection allows us to shrink the dimension of the problem at the upper level and hence significantly speed up the computational time. The proposed hybrid framework does not depend on the centralized infrastructure of the control centers; thus it can be completely embedded into the wide-area measurement systems. This feature will ultimately facilitate the placement of hierarchical decentralized control schemes at the phasor data concentrator locations. Also, the network model is not necessary; thus, a topology processor is not required. Finally, there is no assumption on the dynamics of the electric loads. The proposed framework is tested on the 2,000-bus synthetic Texas system, and shown to be capable of reconstructing the dynamic states of the generators with high accuracy, and of forecasting in the advent of missing data.

24 POWER TRANSMISSION AND DISTRIBUTION↗

The Reverse Cuthill-McKee Algorithm in Distributed-Memory

Ordering vertices of a graph is key to minimize fill-in and data structure size in sparse direct solvers, maximize locality in iterative solvers, and improve performance in graph algorithms. Except for naturally parallelizable ordering methods such as nested dissection, many important ordering methods have not been efficiently mapped to distributed-memory architectures. In this paper, we present the first-ever distributed-memory implementation of the reverse Cuthill-McKee (RCM) algorithm for reducing the profile of a sparse matrix. Our parallelization uses a two-dimensional sparse matrix decomposition. We achieve high performance by decomposing the problem into a small number of primitives and utilizing optimized implementations of these primitives. Our implementation shows strong scaling up to 1024 cores for smaller matrices and up to 4096 cores for larger matrices.

97 MATHEMATICS AND COMPUTING↗

pnnl/HiParTI

A Hierarchical Parallel Tensor Infrastructure (HiParTI), is to support fast essential sparse tensor operations and tensor decompositions on multicore CPU and GPU architectures. It consists of sparse tensor decompositions, CANDECOMP/PARAFAC (CP) and Tucker decompositions, fundamental tensor operations, and tensor transformations

Li, Jiajia↗

A Parametric, Data-Driven, Non-Intrusive Reduced-Order Model Framework for Crystal Plasticity Simulations of Voids

The influence of the internal structure at micrometer length scales on the deformation of polycrystalline materials can be effectively captured using crystal plasticity finite element methods (CPFEM). However, the complexity and nonlinearity of the deformation equations CPFEM solves demand significant computational power and resources to achieve accurate predictions, limiting its broader application. To address this challenge, we have identified a reduced-order representation of the complex data in order to establish a computationally efficient reduced-order models (ROM) and drastically reduce the computational expense of CPFEM. Specifically, in this work, we developed a parametric, data-driven, and non-intrusive ROM framework for CPFEM using proper orthogonal decomposition (POD) and sparse variational Gaussian process (SVGP) regression for single-crystal microstructures under tensile loading conditions. The developed protocol enables one to compress field into a latent/low-dimensional space described by principal component analysis (PCA) via the singular value decomposition (SVD) algorithm. As a result, the high-dimensional data are reduced to a significantly smaller amount of dimensions with POD bases and POD coefficients. Furthermore, we deployed an ensemble of SVGPs—extended from the classical Gaussian process (GP) regression for scalability and handling big data—in a massively parallel manner to train and predict latent POD coefficients using known POD bases from a set of previously obtained simulations results. Lastly, using the predicted POD coefficients, we reconstructed the full-field results and showed reasonable agreement compared with the true values obtained from running CPFEM. The developed framework is validated with a set of CPFEM simulations of a single embedded void in single-crystal aluminum alloy. While the framework is broadly applicable, this work specifically focuses on single-crystal microstructures, a single load case (e.g., tensile), and a specific void geometry (spherical).

Anisotropy↗

Low-Rank Correction Methods for Algebraic Domain Decomposition Preconditioners

This study presents a parallel preconditioning method for distributed sparse linear systems, based on an approximate inverse of the original matrix, that adopts a general framework of distributed sparse matrices and exploits domain decomposition (DD) and low-rank corrections. The DD approach decouples the matrix and, once inverted, a low-rank approximation is applied by exploiting the Sherman--Morrison--Woodbury formula, which yields two variants of the preconditioning methods. The low-rank expansion is computed by the Lanczos procedure with reorthogonalizations. Numerical experiments indicate that, when combined with Krylov subspace accelerators, this preconditioner can be efficient and robust for solving symmetric sparse linear systems. Comparisons with pARMS, a DD-based parallel incomplete LU (ILU) preconditioning method, are presented for solving Poisson's equation and linear elasticity problems.

97 MATHEMATICS AND COMPUTING↗

ACDT: Architected Composite Data Types Trading-in Unfettered Data Access for Improved Execution

With Exascale performance and its challenges in mind, one ubiquitous concern among architects is energy efficiency. Petascale systems projected to Exascale systems are unsustainable at current power consumption rates. One major contributor to system-wide power consumption is the number of memory operations leading to data movement and management techniques applied by the runtime system. To address this problem, we present the concept of the Architected Composite Data Types (ACDT) framework. The framework is made aware of data composites, assigning them a specific layout, transformations and operators. Data manipulation overhead is amortized over a larger number of elements and program performance and power efficiency can be significantly improved. We developed the fundamentals of an ACDT framework on a massively multithreaded adaptive runtime system geared towards Exascale clusters. Showcasing the capability of ACDT, we exercised the framework with two representative processing kernels - Matrix Vector Multiply and the Cholesky Decomposition – applied to sparse matrices. As transformation modules, we applied optimized compress/decompress engines and configured invariant operators for maximum energy/performance efficiency. Additionally, we explored two different approaches based on transformation opaqueness in relation to the application. Under the first approach, the application is agnostic to compression and decompression activity. Such approach entails minimal changes to the original application code, but leaves out potential applicationspecific optimizations. The second approach exposes the decompression process to the application, hereby exposing optimization opportunities that can only be exploited with application knowledge. The experimental results show that the two approaches have their strengths in HW and SW respectively, where the SW approach can yield performance and power improvements that are an order of magnitude better than ACDT-oblivious, hand-optimized implementations.We consider the ACDT runtime framework an important component of compute nodes that will lead towards power efficient Exascale clusters.

exascale↗

Genten: Software for Generalized Tensor Decompositions v. 1.0.0

Tensors, or multidimensional arrays, are a powerful mathematical means of describing multiway data. This software provides computational means for decomposing or approximating a given tensor in terms of smaller tensors of lower dimension, focusing on decomposition of large, sparse tensors. These techniques have applications in many scientific areas, including signal processing, linear algebra, computer vision, numerical analysis, data mining, graph analysis, neuroscience and more. The software is designed to take advantage of parallelism present emerging computer architectures such has multi-core CPUs, many-core accelerators such as the Intel Xeon Phi, and computation-oriented GPUs to enable efficient processing of large tensors.

Phipps, EricT.↗

A Surrogate-Based Asynchronous Decomposition Technique for Realistic Security-Constrained Optimal Power Flow Problems

Here we present a decomposition approach for obtaining good feasible solutions for the security-constrained, alternating-current, optimal power flow (SC-AC-OPF) problem at an industrial scale and under real-world time and computational limits. The approach was designed while preparing and participating in ARPA-E’s Grid Optimization Competition (GOC) Challenge 1. The challenge focused on a near-real-time version of the SC-AC-OPF problem, where a base operating point is optimized, taking into account possible single-element contingencies, after which the system adapts its operating point following the response of automatic frequency droop controllers and voltage regulators. Our solution approach for this problem relies on state-of-the-art nonlinear programming algorithms, and it employs nonconvex relaxations for complementarity constraints, a specialized two-stage decomposition technique with sparse approximations of recourse terms and contingency ranking and prescreening. The paper describes and justifies our approach and outlines the features of its implementation, including functions and derivatives evaluation, warm-starting strategies, and asynchronous parallelism. We discuss the results of the independent benchmark of our approach by ARPA-E’s GOC team in Challenge 1, where it was found to consistently produce high-quality solutions across a wide range of network sizes and difficulty, and conclude by outlining future extensions of the approach.

97 MATHEMATICS AND COMPUTING↗

O(N) Quantum Molecular Dynamics (QMD) Algorithms, Code Requirements, Release Notes, and Library Deployment

The Exascale Computing Project (ECP) Co-design Center for Particle Applications (CoPA) is addressing the challenges for particle applications to run on upcoming exascale computing architectures. This includes short- and long-range molecular dynamics (MD), particle-in-cell (PIC), and quantum molecular dynamics (QMD). This document addresses $\mathcal{O}(N)$ QMD. The goal of this CoPA team is to develop $\mathcal{O}(N)$ linear scaling methods for QMD optimized for new and next generation architectures. This will provide the capability to simulate larger systems and run for longer timeframes than is possible today. Focus is initially on the density matrix construction. This requires efficient matrix formats and linear algebra operations for distributed architectures. A significant reduction in the wallclock time for an MD timestep is necessary to achieve practical large scale QMD. Equally challenging is to develop scalable distributed implementations. This requires the exploration of efficient data formats (dense, sparse, etc.), data decomposition and distribution across compute nodes using block- and graph-based methods. Traditional programming models such as MPI/OpenMP, hybrid MPI/OpenMP/Accelerator, as well as asynchronous task-based models will be explored to achieve maximum parallelism. Parallelism at the level of a matrix operation, solver, and/or application needs to be explored to gain the most benefit on new and emerging architectures. This report serves as a “living document” of the additions and enhancements throughout the ECP CoPA project for $\mathcal{O}(N)$ QMD. The following sections address the applications we are working with, the quantum chemistry libraries (BML and PROGRESS), and our co-design exploration through the use of a proxy application.

36 MATERIALS SCIENCE↗

A two-level GPU-accelerated incomplete LU preconditioner for general sparse linear systems

This paper presents a parallel preconditioning approach based on incomplete LU (ILU) factorizations in the framework of Domain Decomposition (DD) for general sparse linear systems. We focus on distributed memory parallel architectures, specifically, those that are equipped with graphic processing units (GPUs). In addition to block-Jacobi, we present general purpose two-level ILU Schur complement-based approaches, where different strategies are presented to solve the coarse-level reduced system. These strategies are combined with modified ILU methods in the construction of the coarse-level operator, in order to effectively remove smooth errors by targeting an algebraically smooth vector. We leverage available GPU-based sparse matrix kernels to accelerate the setup and the solve phases of the proposed ILU preconditioner. We evaluate the efficiency of the proposed methods as a smoother for algebraic multigrid (AMG) and as a preconditioner for Krylov subspace methods on challenging anisotropic diffusion problems and a collection of general sparse matrices.

97 MATHEMATICS AND COMPUTING↗