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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 181 records · Page 10
All sourcesNASA NTRSDOE OSTI
DOE OSTI2021

Parallel Solver Framework for Mixed-Integer PDE-Constrained Optimization

ROL-PEBBL is a C++, MPI-based parallel code for mixed-integer PDE-constrained optimization (MIPDECO). In these problems we wish to optimize (control, design, etc.) physical systems, which must obey the laws of physics, when some of the decision variables must take integer values. ROL-PEBBL combines a code to efficiently search over integer choices (PEBBL = Parallel Enumeration Branch-and-Bound Library) and a code for efficient nonlinear optimization, including PDE-constrained optimization (ROL = Rapid Optimization Library). In this report, we summarize the design of ROL-PEBBL and initial applications/results. For an artificial source-inversion problem, finding sources of pollution on a grid from sparse samples, ROL-PEBBLs solution for the nest grid gave the best optimization guarantee for any general solver that gives both a solution and a quality guarantee.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

skyline

skyline is a header-only C++ library for the direct solution of linear algebraic equations that are stored in skyline format. It is intended for medium-sized sparse problems with moderate bandwidth. This solution approach has historically been used for pressure network solvers and in some finite element codes. It was developed to replace legacy solver code included in the EnergyPlus building energy modeling software package, but is not limited to use by EnergyPlus.

DeGraw, Jason↗
DOE OSTI2017

A High Performance Block Eigensolver for Nuclear Configuration Interaction Calculations

As on-node parallelism increases and the performance gap between the processor and the memory system widens, achieving high performance in large-scale scientific applications requires an architecture-aware design of algorithms and solvers. We focus on the eigenvalue problem arising in nuclear Configuration Interaction (CI) calculations, where a few extreme eigenpairs of a sparse symmetric matrix are needed. Here, we consider a block iterative eigensolver whose main computational kernels are the multiplication of a sparse matrix with multiple vectors (SpMM), and tall-skinny matrix operations. We then present techniques to significantly improve the SpMM and the transpose operation SpMM T by using the compressed sparse blocks (CSB) format. We achieve 3-4× speedup on the requisite operations over good implementations with the commonly used compressed sparse row (CSR) format. We develop a performance model that allows us to correctly estimate the performance of our SpMM kernel implementations, and we identify cache bandwidth as a potential performance bottleneck beyond DRAM. We also analyze and optimize the performance of LOBPCG kernels (inner product and linear combinations on multiple vectors) and show up to 15× speedup over using high performance BLAS libraries for these operations. The resulting high performance LOBPCG solver achieves 1.4× to 1.8× speedup over the existing Lanczos solver on a series of CI computations on high-end multicore architectures (Intel Xeons). We also analyze the performance of our techniques on an Intel Xeon Phi Knights Corner (KNC) processor.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2014

Extending the QUDA Library with the eigCG Solver

While the incremental eigCG algorithm [ 1 ] is included in many LQCD software packages, its realization on GPU micro-architectures was still missing. In this session we report our experi- ence of the eigCG implementation in the QUDA library. In particular, we will focus on how to employ the mixed precision technique to accelerate solutions of large sparse linear systems with multiple right-hand sides on GPUs. Although application of mixed precision techniques is a well-known optimization approach for linear solvers, its utilization for the eigenvector com- puting within eigCG requires special consideration. We will discuss implementation aspects of the mixed precision deflation and illustrate its numerical behavior on the example of the Wilson twisted mass fermion matrix inversions

Strelchenko, Alexei↗
DOE OSTI2019

Sparse, iterative simulation methods for one-dimensional laminar flames

Sparse, iterative simulation methods for one-dimensional laminar flames are proposed. The resulting steady and unsteady flame solvers exploit approximate Jacobians to greatly reduce the computational cost associated with matrix operations. The constant, non-unity Lewis number assumption is introduced to further reduce the computational cost. The solvers are also parallelized to reduce time-to-solution on distributed memory computer systems. Computed laminar flame speeds and species profiles for a range of chemical mechanisms (from 10 to 2878 species) are compared against a well-validated commercial code and are found to be consistent within solver tolerances. The computation times of both the unsteady and steady solutions increase only linearly with the number of species, which is a significant improvement over the quadratic or cubic scaling of existing steady-state flame solvers. For the largest mechanism tested, the steady-state flame solver is two orders of magnitude faster than commonly-used codes. The use of an approximate Jacobian is shown to reduce the rate of convergence for the steady-state solver, but does not significantly affect the domain of convergence. The steady-state solver with approximate Jacobian is thus well suited for computationally efficient laminar flame speed sweeps with large kinetic mechanisms.

42 ENGINEERING↗
DOE OSTI2015

Newton-based optimization for Kullback-Leibler nonnegative tensor factorizations

Tensor factorizations with nonnegativity constraints have found application in analysing data from cyber traffic, social networks, and other areas. We consider application data best described as being generated by a Poisson process (e.g. count data), which leads to sparse tensors that can be modelled by sparse factor matrices. In this paper, we investigate efficient techniques for computing an appropriate canonical polyadic tensor factorization based on the Kullback–Leibler divergence function. We propose novel subproblem solvers within the standard alternating block variable approach. Our new methods exploit structure and reformulate the optimization problem as small independent subproblems. We employ bound-constrained Newton and quasi-Newton methods. Finally, we compare our algorithms against other codes, demonstrating superior speed for high accuracy results and the ability to quickly find sparse solutions.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Solvers for $\mathcal{O} (N)$ Electronic Structure in the Strong Scaling Limit

Here we present a hybrid OpenMP/Charm\tt++ framework for solving the $\mathcal{O} (N)$ self-consistent-field eigenvalue problem with parallelism in the strong scaling regime, $P\gg{N}$, where $P$ is the number of cores, and $N$ is a measure of system size, i.e., the number of matrix rows/columns, basis functions, atoms, molecules, etc. This result is achieved with a nested approach to spectral projection and the sparse approximate matrix multiply [Bock and Challacombe, SIAM J. Sci. Comput., 35 (2013), pp. C72--C98], and involves a recursive, task-parallel algorithm, often employed by generalized $N$-Body solvers, to occlusion and culling of negligible products in the case of matrices with decay. Lastly, employing classic technologies associated with generalized $N$-Body solvers, including overdecomposition, recursive task parallelism, orderings that preserve locality, and persistence-based load balancing, we obtain scaling beyond hundreds of cores per molecule for small water clusters ([H${}_2$O]${}_N$, $N \in \{ 30, 90, 150 \}$, $P/N \approx \{ 819, 273, 164 \}$) and find support for an increasingly strong scalability with increasing system size $N$.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2019

Adaptive Sparse Grid Discretization (ASGarD)

This code solves the Vlasov-Poisson equations in 6-dimensions without approximation. It uses sparse grid discretization to solve the high-dimensional PDEs. The code functions as a discontinuous Galerkin finite element solver. Advantages/benefits include no approximations, supports high-dimensionality, leadership-scale capability, and implicit time advance.

Hahn, Steven [Oak Ridge National Laboratory (ORNL)↗
DOE OSTI2014

Robust parallel iterative solvers for linear and least-squares problems (Final Technical Report)

The primary goal of this project is to study and develop robust iterative methods for solving linear systems of equations and least squares systems. The focus of the Minnesota team is on algorithms development, robustness issues, and on tests and validation of the methods on realistic problems. 1. The project begun with an investigation on how to practically update a preconditioner obtained from an ILU-type factorization, when the coefficient matrix changes. 2. We investigated strategies to improve robustness in parallel preconditioners in a specific case of a PDE with discontinuous coefficients. 3. We explored ways to adapt standard preconditioners for solving linear systems arising from the Helmholtz equation. These are often difficult linear systems to solve by iterative methods. 4. We have also worked on purely theoretical issues related to the analysis of Krylov subspace methods for linear systems. 5. We developed an effective strategy for performing ILU factorizations for the case when the matrix is highly indefinite. The strategy uses shifting in some optimal way. The method was extended to the solution of Helmholtz equations by using complex shifts, yielding very good results in many cases. 6. We addressed the difficult problem of preconditioning sparse systems of equations on GPUs. 7. A by-product of the above work is a software package consisting of an iterative solver library for GPUs based on CUDA. This was made publicly available. It was the first such library that offers complete iterative solvers for GPUs. 8. We considered another form of ILU which blends coarsening techniques from Multigrid with algebraic multilevel methods. 9. We have released a new version on our parallel solver - called pARMS [new version is version 3]. As part of this we have tested the code in complex settings - including the solution of Maxwell and Helmholtz equations and for a problem of crystal growth.10. As an application of polynomial preconditioning we considered the problem of evaluating f(A)v which arises in statistical sampling. 11. As an application to the methods we developed, we tackled the problem of computing the diagonal of the inverse of a matrix. This arises in statistical applications as well as in many applications in physics. We explored probing methods as well as domain-decomposition type methods. 12. A collaboration with researchers from Toulouse, France, considered the important problem of computing the Schur complement in a domain-decomposition approach. 13. We explored new ways of preconditioning linear systems, based on low-rank approximations.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2017

Basker: Parallel sparse LU factorization utilizing hierarchical parallelism and data layouts

Transient simulation in circuit simulation tools, such as SPICE and Xyce, depend on scalable and robust sparse LU factorizations for efficient numerical simulation of circuits and power grids. As the need for simulations of very large circuits grow, the prevalence of multicore architectures enable us to use shared memory parallel algorithms for such simulations. A parallel factorization is a critical component of such shared memory parallel simulations. We develop a parallel sparse factorization algorithm that can solve problems from circuit simulations efficiently, and map well to architectural features. This new factorization algorithm exposes hierarchical parallelism to accommodate irregular structure that arise in our target problems. It also uses a hierarchical two-dimensional data layout which reduces synchronization costs and maps to memory hierarchy found in multicore processors. We present an OpenMP based implementation of the parallel algorithm in a new multithreaded solver called Basker in the Trilinos framework. Here, we present performance evaluations of Basker on the Intel SandyBridge and Xeon Phi platforms using circuit and power grid matrices taken from the University of Florida sparse matrix collection and from Xyce circuit simulation. Basker achieves a geometric mean speedup of 5.91× on CPU (16 cores) and 7.4× on Xeon Phi (32 cores) relative to state-of-the-art solver KLU. Basker outperforms Intel MKL Pardiso solver (PMKL) by as much as 30× on CPU (16 cores) and 7.5× on Xeon Phi (32 cores) for low fill-in circuit matrices. Furthermore, Basker provides 5.4× speedup on a challenging matrix sequence taken from an actual Xyce simulation.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2025

Predicting Flow in Fracture Networks With Quantum Algorithms

Uncertainty quantification plays a crucial role in the modeling of subsurface flow. For instance, uncertainties in the properties of geologic fracture networks significantly impact flow, requiring numerous simulations to accurately estimate quantities of interest. However, each simulation is computationally expensive because it requires solving a large linear system to capture features that involve both small and large fractures. An example is in percolation, where the interaction of many small fractures (which cumulatively can have a large surface area) with the rock matrix must be modeled precisely. Quantum computing is an emerging tool with the potential to address this issue. Quantum algorithms offer a significant speedup in solving linear systems, achieving efficiencies that are challenging to match with classical approaches. These classical approaches include direct solvers, such as LU decomposition, and iterative methods, notably preconditioned conjugate gradient, commonly used in subsurface modeling to solve large sparse systems. However, applying quantum algorithms to geologic fracture flow requires careful attention to algorithmic and problem-specific constraints to fully realize this quantum advantage. In this work we describe a quantum algorithm for generalized Monte Carlo applications with a quadratic speedup over the classical approaches which can be combined with the quantum speedup, currently under investigation, for solving quantum linear systems for subsurface flow. We show that for quantum algorithms the computational cost of estimating a quantity of interest for a statistical ensemble of networks is roughly the same as that of a single realization, essentially implying that one can get uncertainty quantification for free.

58 GEOSCIENCES↗
DOE OSTI2018

BootCMatch: A Software Package for Bootstrap AMG Based on GraphWeighted Matching

This article has two main objectives: one is to describe some extensions of an adaptive Algebraic Multigrid (AMG) method of the form previously proposed by the first and third authors, and a second one is to present a new software framework, named BootCMatch, which implements all the components needed to build and apply the described adaptive AMG both as a stand-alone solver and as a preconditioner in a Krylov method. The adaptive AMG presented is meant to handle general symmetric and positive definite (SPD) sparse linear systems, without assuming any a priori information of the problem and its origin; the goal of adaptivity is to achieve a method with a prescribed convergence rate. The presented method exploits a general coarsening process based on aggregation of unknowns, obtained by a maximum weight matching in the adjacency graph of the system matrix. More specifically, a maximum product matching is employed to define an effective smoother subspace (complementary to the coarse space), a process referred to as compatible relaxation, at every level of the recursive two-level hierarchical AMG process. Results on a large variety of test cases and comparisons with related work demonstrate the reliability and efficiency of the method and of the software.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2016

Exploiting Multiple Levels of Parallelism in Sparse Matrix-Matrix Multiplication

Sparse matrix-matrix multiplication (or SpGEMM) is a key primitive for many high-performance graph algorithms as well as for some linear solvers, such as algebraic multigrid. The scaling of existing parallel implementations of SpGEMM is heavily bound by communication. Even though 3D (or 2.5D) algorithms have been proposed and theoretically analyzed in the flat MPI model on Erdös-Rényi matrices, those algorithms had not been implemented in practice and their complexities had not been analyzed for the general case. In this work, we present the first implementation of the 3D SpGEMM formulation that exploits multiple (intranode and internode) levels of parallelism, achieving significant speedups over the state-of-the-art publicly available codes at all levels of concurrencies. We extensively evaluate our implementation and identify bottlenecks that should be subject to further research.

2.5D algorithms↗
DOE OSTI2016

Comparative Performance Analysis of Coarse Solvers for Algebraic Multigrid on Multicore and Manycore Architectures

In this paper, we study the performance of a two-level algebraic-multigrid algorithm, with a focus on the impact of the coarse-grid solver on performance. We consider two algorithms for solving the coarse-space systems: the preconditioned conjugate gradient method and a new robust HSS-embedded low-rank sparse-factorization algorithm. Our test data comes from the SPE Comparative Solution Project for oil-reservoir simulations. We contrast the performance of our code on one 12-core socket of a Cray XC30 machine with performance on a 60-core Intel Xeon Phi coprocessor. To obtain top performance, we optimized the code to take full advantage of fine-grained parallelism and made it thread-friendly for high thread count. We also developed a bounds-and-bottlenecks performance model of the solver which we used to guide us through the optimization effort, and also carried out performance tuning in the solver’s large parameter space. Finally, as a result, significant speedups were obtained on both machines.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2018

Compressive Sensing with Cross-Validation and Stop-Sampling for Sparse Polynomial Chaos Expansions

Here, compressive sensing is a powerful technique for recovering sparse solutions of underdetermined linear systems, which is often encountered in uncertainty quantification analysis of expensive and high-dimensional physical models. We perform numerical investigations employing several compressive sensing solvers that target the unconstrained LASSO formulation, with a focus on linear systems that arise in the construction of polynomial chaos expansions. With core solvers l1_ls, SpaRSA, CGIST, FPC_AS, and ADMM, we develop techniques to mitigate overfitting through an automated selection of regularization constant based on cross-validation, and a heuristic strategy to guide the stop-sampling decision. Practical recommendations on parameter settings for these techniques are provided and discussed. The overall method is applied to a series of numerical examples of increasing complexity, including large eddy simulations of supersonic turbulent jet-in-crossflow involving a 24-dimensional input. Through empirical phase-transition diagrams and convergence plots, we illustrate sparse recovery performance under structures induced by polynomial chaos, accuracy, and computational trade-offs between polynomial bases of different degrees, and practicability of conducting compressive sensing for a realistic, high-dimensional physical application. Across test cases studied in this paper, we find ADMM to have demonstrated empirical advantages through consistent lower errors and faster computational times.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2020

GentenMPI: Distributed Memory Sparse Tensor Decomposition

GentenMPl is a toolkit of sparse canonical polyadic (CP) tensor decomposition algorithms that is designed to run effectively on distributed-memory high-performance computers. Its use of distributed-memory parallelism enables it to efficiently decompose tensors that are too large for a single compute node's memory. GentenMPl leverages Sandia's decades-long investment in the Trilinos solver framework for much of its parallel-computation capability. Trilinos contains numerical algorithms and linear algebra classes that have been optimized for parallel simulation of complex physical phenomena. This work applies these tools to the data science problem of sparse tensor decomposition. In this report, we describe the use of Trilinos in GentenMPl, extensions needed for sparse tensor decomposition, and implementations of the CP-ALS (CP via alternating least squares) and GCP-SGD (generalized CP via stochastic gradient descent) sparse tensor decomposition algorithms. We show that GentenMPl can decompose sparse tensors of extreme size, e.g., a 12.6-terabyte tensor on 8192 computer cores. We demonstrate that the Trilinos backbone provides good strong and weak scaling of the tensor decomposition algorithms.

97 MATHEMATICS AND COMPUTING↗
DOE OSTI2012

An efficient implementation of the Chebyshev Rational Approximation Method (CRAM) for solving the burnup equations

The Chebyshev Rational Approximation Method (CRAM) has been recently introduced by the authors for solving the burnup equations with excellent results. This method has been shown to be capable of simultaneously solving an entire burnup system with thousands of nuclides both accurately and efficiently. The method was prompted by an analysis of the spectral properties of burnup matrices and it can be characterized as the best rational approximation on the negative real axis. The coefficients of the rational approximation are fixed and have been reported for various approximation orders. In addition to these coefficients, implementing the method only requires a linear solver. This paper describes an efficient method for solving the linear systems associated with the CRAM approximation. The introduced direct method is based on sparse Gaussian elimination where the sparsity pattern of the resulting upper triangular matrix is determined before the numerical elimination phase. The stability of the proposed Gaussian elimination method is discussed based on considering the numerical properties of burnup matrices. Suitable algorithms are presented for computing the symbolic factorization and numerical elimination in order to facilitate the implementation of CRAM and its adoption into routine use. The accuracy and efficiency of the described technique are demonstrated by computing the CRAM approximations for a large test case with over 1600 nuclides. (authors)

22 GENERAL STUDIES OF NUCLEAR REACTORS↗