Solving Large Sparse Eigenvalue Problems on Supercomputers
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Life As a Developer of Numerical Software
A Brief History of Numerical Libraries Sven Hammarling NAG Ltd, Oxford & University of Manchester First – Something about Jack Jack’s thesis (August 1980) 30 years ago! TOMS Algorithm 589 Small Selection of Jack’s Projects • Netlib and other software repositories • NA Digest and na-net • PVM and MPI • TOP 500 and computer benchmarking • NetSolve and other distributed computing projects • Numerical linear algebra Onto the Rest of the Talk! Rough Outline • History and influences • Fortran • Floating Point Arithmetic • Libraries and packages • Proceedings and Books • Summary Ada Lovelace (Countess Lovelace) Born Augusta Ada Byron 1815 – 1852 The language Ada was named after her “Is thy face like thy mother’s, my fair child! Ada! sole daughter of my house and of my heart? When last I saw thy young blue eyes they smiled, And then we parted,-not as now we part, but with a hope” Childe Harold’s Pilgramage, Lord Byron Program for the Bernoulli Numbers Manchester Baby, 21 June 1948 (Replica) 19 Kilburn/Tootill Program to compute the highest proper factor 218 218 took 52 minutes 1.5 million instructions 3.5 million store accesses First published numerical library, 1951 First use of the word subroutine? Quality Numerical Software • Should be: – Numerically stable, with measures of quality of solution – Reliable and robust – Accompanied by test software – Useful and user friendly with example programs – Fully documented – Portable – Efficient “I have little doubt that about 80 per cent. of all the results printed from the computer are in error to a much greater extent than the user would believe, ...'' Leslie Fox, IMA Bulletin, 1971 “Giving business people spreadsheets is like giving children circular saws. -
A Parallel Lanczos Algorithm for Eigensystem Calculation
A Parallel Lanczos Algorithm for Eigensystem Calculation Hans-Peter Kersken / Uwe Küster Eigenvalue problems arise in many fields of physics and engineering science for example in structural engineering from prediction of dynamic stability of structures or vibrations of a fluid in a closed cavity. Their solution consumes a large amount of memory and CPU time if more than very few (1-5) vibrational modes are desired. Both make the problem a natural candidate for parallel processing. Here we shall present some aspects of the solution of the generalized eigenvalue problem on parallel architectures with distributed memory. The research was carried out as a part of the EC founded project ACTIVATE. This project combines various activities to increase the performance vibro-acoustic software. It brings together end users form space, aviation, and automotive industry with software developers and numerical analysts. Introduction The algorithm we shall describe in the next sections is based on the Lanczos algorithm for solving large sparse eigenvalue problems. It became popular during the past two decades because of its superior convergence properties compared to more traditional methods like inverse vector iteration. Some experiments with an new algorithm described in [Bra97] showed that it is competitive with the Lanczos algorithm only if very few eigenpairs are needed. Therefore we decided to base our implementation on the Lanczos algorithm. However, when implementing the Lanczos algorithm one has to pay attention to some subtle algorithmic details. A state of the art algorithm is described in [Gri94]. On parallel architectures further problems arise concerning the robustness of the algorithm. We implemented the algorithm almost entirely by using numerical libraries. -
Numerical and Parallel Libraries
Numerical and Parallel Libraries Uwe Küster University of Stuttgart High-Performance Computing-Center Stuttgart (HLRS) www.hlrs.de Uwe Küster Slide 1 Höchstleistungsrechenzentrum Stuttgart Numerical Libraries Public Domain commercial vendor specific Uwe Küster Slide 2 Höchstleistungsrechenzentrum Stuttgart 33. — Numerical and Parallel Libraries — 33. 33-1 Overview • numerical libraries for linear systems – dense – sparse •FFT • support for parallelization Uwe Küster Slide 3 Höchstleistungsrechenzentrum Stuttgart Public Domain Lapack-3 linear equations, eigenproblems BLAS fast linear kernels Linpack linear equations Eispack eigenproblems Slatec old library, large functionality Quadpack numerical quadrature Itpack sparse problems pim linear systems PETSc linear systems Netlib Server best server http://www.netlib.org/utk/papers/iterative-survey/packages.html Uwe Küster Slide 4 Höchstleistungsrechenzentrum Stuttgart 33. — Numerical and Parallel Libraries — 33. 33-2 netlib server for all public domain numerical programs and libraries http://www.netlib.org Uwe Küster Slide 5 Höchstleistungsrechenzentrum Stuttgart Contents of netlib access aicm alliant amos ampl anl-reports apollo atlas benchmark bib bibnet bihar blacs blas blast bmp c c++ cephes chammp cheney-kincaid clapack commercial confdb conformal contin control crc cumulvs ddsv dierckx diffpack domino eispack elefunt env f2c fdlibm fftpack fishpack fitpack floppy fmm fn fortran fortran-m fp gcv gmat gnu go graphics harwell hence hompack hpf hypercube ieeecss ijsa image intercom itpack -
Exact Diagonalization of Quantum Lattice Models on Coprocessors
Exact diagonalization of quantum lattice models on coprocessors T. Siro∗, A. Harju Aalto University School of Science, P.O. Box 14100, 00076 Aalto, Finland Abstract We implement the Lanczos algorithm on an Intel Xeon Phi coprocessor and compare its performance to a multi-core Intel Xeon CPU and an NVIDIA graphics processor. The Xeon and the Xeon Phi are parallelized with OpenMP and the graphics processor is programmed with CUDA. The performance is evaluated by measuring the execution time of a single step in the Lanczos algorithm. We study two quantum lattice models with different particle numbers, and conclude that for small systems, the multi-core CPU is the fastest platform, while for large systems, the graphics processor is the clear winner, reaching speedups of up to 7.6 compared to the CPU. The Xeon Phi outperforms the CPU with sufficiently large particle number, reaching a speedup of 2.5. Keywords: Tight binding, Hubbard model, exact diagonalization, GPU, CUDA, MIC, Xeon Phi 1. Introduction hopping amplitude is denoted by t. The tight-binding model describes free electrons hopping around a lattice, and it gives a In recent years, there has been tremendous interest in utiliz- crude approximation of the electronic properties of a solid. The ing coprocessors in scientific computing, including condensed model can be made more realistic by adding interactions, such matter physics[1, 2, 3, 4]. Most of the work has been done as on-site repulsion, which results in the well-known Hubbard on graphics processing units (GPU), resulting in impressive model[9]. In our basis, however, such interaction terms are di- speedups compared to CPUs in problems that exhibit high data- agonal, rendering their effect on the computational complexity parallelism and benefit from the high throughput of the GPU. -
An Implementation of a Generalized Lanczos Procedure for Structural Dynamic Analysis on Distributed Memory Computers
NU~IERICAL ANALYSIS PROJECT AUGUST 1992 MANUSCRIPT ,NA-92-09 An Implementation of a Generalized Lanczos Procedure for Structural Dynamic Analysis on Distributed Memory Computers . bY David R. Mackay and Kincho H. Law NUMERICAL ANALYSIS PROJECT COMPUTER SCIENCE DEPARTMENT STANFORD UNIVERSITY STANFORD, CALIFORNIA 94305 An Implementation of a Generalized Lanczos Procedure for Structural Dynamic Analysis on Distributed Memory Computers’ David R. Mackay and Kincho H. Law Department of Civil Engineering Stanford University Stanford, CA 94305-4020 Abstract This paper describes a parallel implementation of a generalized Lanczos procedure for struc- tural dynamic analysis on a distributed memory parallel computer. One major cost of the gener- alized Lanczos procedure is the factorization of the (shifted) stiffness matrix and the forward and backward solution of triangular systems. In this paper, we discuss load assignment of a sparse matrix and propose a strategy for inverting the principal block submatrix factors to facilitate the forward and backward solution of triangular systems. We also discuss the different strategies in the implementation of mass matrix-vector multiplication on parallel computer and how they are used in the Lanczos procedure. The Lanczos procedure implemented includes partial and external selective reorthogonalizations and spectral shifts. Experimental results are presented to illustrate the effectiveness of the parallel generalized Lanczos procedure. The issues of balancing the com- putations among the basic steps of the Lanczos procedure on distributed memory computers are discussed. IThis work is sponsored by the National Science Foundation grant number ECS-9003107, and the Army Research Office grant number DAAL-03-91-G-0038. Contents List of Figures ii . -
Jack Dongarra: Supercomputing Expert and Mathematical Software Specialist
Biographies Jack Dongarra: Supercomputing Expert and Mathematical Software Specialist Thomas Haigh University of Wisconsin Editor: Thomas Haigh Jack J. Dongarra was born in Chicago in 1950 to a he applied for an internship at nearby Argonne National family of Sicilian immigrants. He remembers himself as Laboratory as part of a program that rewarded a small an undistinguished student during his time at a local group of undergraduates with college credit. Dongarra Catholic elementary school, burdened by undiagnosed credits his success here, against strong competition from dyslexia.Onlylater,inhighschool,didhebeginto students attending far more prestigious schools, to Leff’s connect material from science classes with his love of friendship with Jim Pool who was then associate director taking machines apart and tinkering with them. Inspired of the Applied Mathematics Division at Argonne.2 by his science teacher, he attended Chicago State University and majored in mathematics, thinking that EISPACK this would combine well with education courses to equip Dongarra was supervised by Brian Smith, a young him for a high school teaching career. The first person in researcher whose primary concern at the time was the his family to go to college, he lived at home and worked lab’s EISPACK project. Although budget cuts forced Pool to in a pizza restaurant to cover the cost of his education.1 make substantial layoffs during his time as acting In 1972, during his senior year, a series of chance director of the Applied Mathematics Division in 1970– events reshaped Dongarra’s planned career. On the 1971, he had made a special effort to find funds to suggestion of Harvey Leff, one of his physics professors, protect the project and hire Smith. -
Randnla: Randomized Numerical Linear Algebra
review articles DOI:10.1145/2842602 generation mechanisms—as an algo- Randomization offers new benefits rithmic or computational resource for the develop ment of improved algo- for large-scale linear algebra computations. rithms for fundamental matrix prob- lems such as matrix multiplication, BY PETROS DRINEAS AND MICHAEL W. MAHONEY least-squares (LS) approximation, low- rank matrix approxi mation, and Lapla- cian-based linear equ ation solvers. Randomized Numerical Linear Algebra (RandNLA) is an interdisci- RandNLA: plinary research area that exploits randomization as a computational resource to develop improved algo- rithms for large-scale linear algebra Randomized problems.32 From a foundational per- spective, RandNLA has its roots in theoretical computer science (TCS), with deep connections to mathemat- Numerical ics (convex analysis, probability theory, metric embedding theory) and applied mathematics (scientific computing, signal processing, numerical linear Linear algebra). From an applied perspec- tive, RandNLA is a vital new tool for machine learning, statistics, and data analysis. Well-engineered implemen- Algebra tations have already outperformed highly optimized software libraries for ubiquitous problems such as least- squares,4,35 with good scalability in par- allel and distributed environments. 52 Moreover, RandNLA promises a sound algorithmic and statistical foundation for modern large-scale data analysis. MATRICES ARE UBIQUITOUS in computer science, statistics, and applied mathematics. An m × n key insights matrix can encode information about m objects ˽ Randomization isn’t just used to model noise in data; it can be a powerful (each described by n features), or the behavior of a computational resource to develop discretized differential operator on a finite element algorithms with improved running times and stability properties as well as mesh; an n × n positive-definite matrix can encode algorithms that are more interpretable in the correlations between all pairs of n objects, or the downstream data science applications. -
Lanczos Vectors Versus Singular Vectors for Effective Dimension Reduction Jie Chen and Yousef Saad
1 Lanczos Vectors versus Singular Vectors for Effective Dimension Reduction Jie Chen and Yousef Saad Abstract— This paper takes an in-depth look at a technique for a) Latent Semantic Indexing (LSI): LSI [3], [4] is an effec- computing filtered matrix-vector (mat-vec) products which are tive information retrieval technique which computes the relevance required in many data analysis applications. In these applications scores for all the documents in a collection in response to a user the data matrix is multiplied by a vector and we wish to perform query. In LSI, a collection of documents is represented as a term- this product accurately in the space spanned by a few of the major singular vectors of the matrix. We examine the use of the document matrix X = [xij] where each column vector represents Lanczos algorithm for this purpose. The goal of the method is a document and xij is the weight of term i in document j. A query identical with that of the truncated singular value decomposition is represented as a pseudo-document in a similar form—a column (SVD), namely to preserve the quality of the resulting mat-vec vector q. By performing dimension reduction, each document xj product in the major singular directions of the matrix. The T T (j-th column of X) becomes Pk xj and the query becomes Pk q Lanczos-based approach achieves this goal by using a small in the reduced-rank representation, where P is the matrix whose number of Lanczos vectors, but it does not explicitly compute k column vectors are the k major left singular vectors of X. -
Evolving Software Repositories
1 Evolving Software Rep ositories http://www.netli b.org/utk/pro ject s/esr/ Jack Dongarra UniversityofTennessee and Oak Ridge National Lab oratory Ron Boisvert National Institute of Standards and Technology Eric Grosse AT&T Bell Lab oratories 2 Pro ject Fo cus Areas NHSE Overview Resource Cataloging and Distribution System RCDS Safe execution environments for mobile co de Application-l evel and content-oriented to ols Rep ository interop erabili ty Distributed, semantic-based searching 3 NHSE National HPCC Software Exchange NASA plus other agencies funded CRPC pro ject Center for ResearchonParallel Computation CRPC { Argonne National Lab oratory { California Institute of Technology { Rice University { Syracuse University { UniversityofTennessee Uniform interface to distributed HPCC software rep ositories Facilitation of cross-agency and interdisciplinary software reuse Material from ASTA, HPCS, and I ITA comp onents of the HPCC program http://www.netlib.org/nhse/ 4 Goals: Capture, preserve and makeavailable all software and software- related artifacts pro duced by the federal HPCC program. Soft- ware related artifacts include algorithms, sp eci cations, designs, do cumentation, rep ort, ... Promote formation, growth, and interop eration of discipline-oriented rep ositories that organize, evaluate, and add value to individual contributions. Employ and develop where necessary state-of-the-art technologies for assisting users in nding, understanding, and using HPCC software and technologies. 5 Bene ts: 1. Faster development of high-quality software so that scientists can sp end less time writing and debugging programs and more time on research problems. 2. Less duplication of software development e ort by sharing of soft- ware mo dules. -
Restarted Lanczos Bidiagonalization for the SVD in Slepc
Scalable Library for Eigenvalue Problem Computations SLEPc Technical Report STR-8 Available at http://slepc.upv.es Restarted Lanczos Bidiagonalization for the SVD in SLEPc V. Hern´andez J. E. Rom´an A. Tom´as Last update: June, 2007 (slepc 2.3.3) Previous updates: { About SLEPc Technical Reports: These reports are part of the documentation of slepc, the Scalable Library for Eigenvalue Problem Computations. They are intended to complement the Users Guide by providing technical details that normal users typically do not need to know but may be of interest for more advanced users. Restarted Lanczos Bidiagonalization for the SVD in SLEPc STR-8 Contents 1 Introduction 2 2 Description of the Method3 2.1 Lanczos Bidiagonalization...............................3 2.2 Dealing with Loss of Orthogonality..........................6 2.3 Restarted Bidiagonalization..............................8 2.4 Available Implementations............................... 11 3 The slepc Implementation 12 3.1 The Algorithm..................................... 12 3.2 User Options...................................... 13 3.3 Known Issues and Applicability............................ 14 1 Introduction The singular value decomposition (SVD) of an m × n complex matrix A can be written as A = UΣV ∗; (1) ∗ where U = [u1; : : : ; um] is an m × m unitary matrix (U U = I), V = [v1; : : : ; vn] is an n × n unitary matrix (V ∗V = I), and Σ is an m × n diagonal matrix with nonnegative real diagonal entries Σii = σi for i = 1;:::; minfm; ng. If A is real, U and V are real and orthogonal. The vectors ui are called the left singular vectors, the vi are the right singular vectors, and the σi are the singular values. In this report, we will assume without loss of generality that m ≥ n. -
2 Accessing Matlab at ER4
Department of Electrical Engineering EE281 Intro duction to MATLAB on the Region IV Computing Facilities 1 What is Matlab? Matlab is a high-p erformance interactive software package for scienti c and enginnering numeric computation. Matlab integrates numerical analysis, matrix computation, signal pro cessing, and graphics in an easy-to-use envi- ronment without traditional programming. The name Matlab stands for matrix laboratory. Matlab was originally written to provide easy access to the matrix software develop ed by the LIN- PACK and EISPACK pro jects. Matlab is an interactive system whose basic data element is a matrix that do es not require dimensioning. Furthermore, problem solutions are expressed in Matlab almost exactly as they are written mathematically. Matlab has evolved over the years with inputs from many users. Matlab Toolboxes are sp ecialized collections of Matlab les designed for solving particular classes of functions. Currently available to olb oxes include: signal pro cessing control system optimization neural networks system identi cation robust control analysis splines symb olic mathematics image pro cessing statistics 2 Accessing Matlab at ER4 Sit down at a workstation. Log on. login: smithj <press return> password: 1234js <press return> Use the mouse button to view the Ro ot Menu. Drag the cursor to \Design Tools" then to \Matlab." Release the mouse button. You are now running the Matlab interactive software package. The prompt is a double \greater than" sign. You may use emacs line editor commands and the arrow keys while typing in Matlab. 1 3 An Intro ductory Demonstration Execute the following command to view aquick intro duction to Matlab. -
A Parallel Implementation of Lanczos Algorithm in SVD Computation
A Parallel Implementation of Lanczos Algorithm in SVD 1 Computation SRIKANTH KALLURKAR Abstract This work presents a parallel implementation of Lanczos algorithm for SVD Computation using MPI. We investigate exe- cution time as a function of matrix sparsity, matrix size, and the number of processes. We observe speedup and slowdown for parallelized Lanczos algorithm. Reasons for the speedups and the slowdowns are discussed in the report. I. INTRODUCTION Singular Value Decomposition (SVD) is an important classical technique which is used for many pur- poses [8]. Deerwester et al [5] described a new method for automatic indexing and retrieval using SVD wherein a large term by document matrix was decomposed into a set of 100 orthogonal factors from which the original matrix was approximated by linear combinations. The method was called Latent Semantic Indexing (LSI). In addition to a significant problem dimensionality reduction it was believed that the LSI had the potential to improve precision and recall. Studies [11] have shown that LSI based retrieval has not produced conclusively better results than vector-space modeled retrieval. Recently, however, there is a renewed interest in SVD based approach to Information Retrieval and Text Mining [4], [6]. The rapid increase in digital and online information has presented the task of efficient information pro- cessing and management. Standard term statistic based techniques may have potentially reached a limit for effective text retrieval. One of key new emerging areas for text retrieval is language models, that can provide not just structural but also semantic insights about the documents. Exploration of SVD based LSI is therefore a strategic research direction.