Solving large sparse eigenvalue problems on supercomputers

An important problem in scientific computing consists in finding a few eigenvalues and corresponding eigenvectors of a very large and sparse matrix. The most popular methods to solve these problems are based on projection techniques on appropriate subspaces. The main attraction of these methods is that they only require the use of the matrix in the form of matrix by vector multiplications. The implementations on supercomputers of two such methods for symmetric matrices, namely Lanczos' method and Davidson's method are compared. Since one of the most important operations in these two methods is the multiplication of vectors by the sparse matrix, methods of performing this operation efficiently are discussed. The advantages and the disadvantages of each method are compared and implementation aspects are discussed. Numerical experiments on a one processor CRAY 2 and CRAY X-MP are reported. Possible parallel implementations are also discussed

Multicore Architecture-aware Scientific Applications

Modern high performance systems are becoming increasingly complex and powerful due to advancements in processor and memory architecture. In order to keep up with this increasing complexity, applications have to be augmented with certain capabilities to fully exploit such systems. These may be at the application level, such as static or dynamic adaptations or at the system level, like having strategies in place to override some of the default operating system polices, the main objective being to improve computational performance of the application. The current work proposes two such capabilites with respect to multi-threaded scientific applications, in particular a large scale physics application computing ab-initio nuclear structure. The first involves using a middleware tool to invoke dynamic adaptations in the application, so as to be able to adjust to the changing computational resource availability at run-time. The second involves a strategy for effective placement of data in main memory, to optimize memory access latencies and bandwidth. These capabilties when included were found to have a significant impact on the application performance, resulting in average speedups of as much as two to four times

Algorithms for Large Scale Problems in Eigenvalue and Svd Computations and in Big Data Applications

As ”big data” has increasing influence on our daily life and research activities, it poses significant challenges on various research areas. Some applications often demand a fast solution of large, sparse eigenvalue and singular value problems; In other applications, extracting knowledge from large-scale data requires many techniques such as statistical calculations, data mining, and high performance computing. In this dissertation, we develop efficient and robust iterative methods and software for the computation of eigenvalue and singular values. We also develop practical numerical and data mining techniques to estimate the trace of a function of a large, sparse matrix and to detect in real-time blob-filaments in fusion plasma on extremely large parallel computers. In the first work, we propose a hybrid two stage SVD method for efficiently and accurately computing a few extreme singular triplets, especially the ones corresponding to the smallest singular values. The first stage achieves fast convergence while the second achieves the final accuracy. Furthermore, we develop a high-performance preconditioned SVD software based on the proposed method on top of the state-of-the-art eigensolver PRIMME. The method can be used with or without preconditioning, on parallel computers, and is superior to other state-of-the-art SVD methods in both efficiency and robustness. In the second study, we provide insights and develop practical algorithms to accomplish efficient and accurate computation of interior eigenpairs using refined projection techniques in non-Krylov iterative methods. By analyzing different implementations of the refined projection, we propose a new hybrid method to efficiently find interior eigenpairs without compromising accuracy. Our numerical experiments illustrate the efficiency and robustness of the proposed method. In the third work, we present a novel method to estimate the trace of matrix inverse that exploits the pattern correlation between the diagonal of the inverse of the matrix and that of some approximate inverse. We leverage various sampling and fitting techniques to fit the diagonal of the approximation to that of the inverse. Our method may serve as a standalone kernel for providing a fast trace estimate or as a variance reduction method for Monte Carlo in some cases. An extensive set of experiments demonstrate the potential of our method. In the fourth study, we provide first results on applying outlier detection techniques to effectively tackle the fusion blob detection problem on extremely large parallel machines. We present a real-time region outlier detection algorithm to efficiently find and track blobs in fusion experiments and simulations. Our experiments demonstrated we can achieve linear time speedup up to 1024 MPI processes and complete blob detection in two or three milliseconds

Optimization Algorithms for Machine Learning Designed for Parallel and Distributed Environments

This thesis proposes several optimization methods that utilize parallel algorithms for large-scale machine learning problems. The overall theme is network-based machine learning algorithms; in particular, we consider two machine learning models: graphical models and neural networks. Graphical models are methods categorized under unsupervised machine learning, aiming at recovering conditional dependencies among random variables from observed samples of a multivariable distribution. Neural networks, on the other hand, are methods that learn an implicit approximation to underlying true nonlinear functions based on sample data and utilize that information to generalize to validation data. The goal of finding the best methods relies on an optimization problem tasked with training such models. Improvements in current methods of solving the optimization problem for graphical models are obtained by parallelization and the use of a new update and a new step-size selection rule in the coordinate descent algorithms designed for large-scale problems. For training deep neural networks, we consider the second-order optimization algorithms within trust-region-like optimization frameworks. Deep networks are represented using large-scale vectors of weights and are trained based on very large datasets. Hence, obtaining second-order information is very expensive for these networks. In this thesis, we undertake an extensive exploration of algorithms that use a small number of curvature evaluations and are hence faster than other existing methods

Custom optimization algorithms for efficient hardware implementation

The focus is on real-time optimal decision making with application in advanced control systems. These computationally intensive schemes, which involve the repeated solution of (convex) optimization problems within a sampling interval, require more efficient computational methods than currently available for extending their application to highly dynamical systems and setups with resource-constrained embedded computing platforms. A range of techniques are proposed to exploit synergies between digital hardware, numerical analysis and algorithm design. These techniques build on top of parameterisable hardware code generation tools that generate VHDL code describing custom computing architectures for interior-point methods and a range of first-order constrained optimization methods. Since memory limitations are often important in embedded implementations we develop a custom storage scheme for KKT matrices arising in interior-point methods for control, which reduces memory requirements significantly and prevents I/O bandwidth limitations from affecting the performance in our implementations. To take advantage of the trend towards parallel computing architectures and to exploit the special characteristics of our custom architectures we propose several high-level parallel optimal control schemes that can reduce computation time. A novel optimization formulation was devised for reducing the computational effort in solving certain problems independent of the computing platform used. In order to be able to solve optimization problems in fixed-point arithmetic, which is significantly more resource-efficient than floating-point, tailored linear algebra algorithms were developed for solving the linear systems that form the computational bottleneck in many optimization methods. These methods come with guarantees for reliable operation. We also provide finite-precision error analysis for fixed-point implementations of first-order methods that can be used to minimize the use of resources while meeting accuracy specifications. The suggested techniques are demonstrated on several practical examples, including a hardware-in-the-loop setup for optimization-based control of a large airliner.Open Acces

Tuning the Computational Effort: An Adaptive Accuracy-aware Approach Across System Layers

This thesis introduces a novel methodology to realize accuracy-aware systems, which will help designers integrate accuracy awareness into their systems. It proposes an adaptive accuracy-aware approach across system layers that addresses current challenges in that domain, combining and tuning accuracy-aware methods on different system layers. To widen the scope of accuracy-aware computing including approximate computing for other domains, this thesis presents innovative accuracy-aware methods and techniques for different system layers. The required tuning of the accuracy-aware methods is integrated into a configuration layer that tunes the available knobs of the accuracy-aware methods integrated into a system

Parallel processing for nonlinear dynamics simulations of structures including rotating bladed-disk assemblies

The principal objective of this research is to develop, test, and implement coarse-grained, parallel-processing strategies for nonlinear dynamic simulations of practical structural problems. There are contributions to four main areas: finite element modeling and analysis of rotational dynamics, numerical algorithms for parallel nonlinear solutions, automatic partitioning techniques to effect load-balancing among processors, and an integrated parallel analysis system