A Shift Selection Strategy for Parallel Shift-invert Spectrum Slicing in Symmetric Self-consistent Eigenvalue Computation

© 2020 ACM. The central importance of large-scale eigenvalue problems in scientific computation necessitates the development of massively parallel algorithms for their solution. Recent advances in dense numerical linear algebra have enabled the routine treatment of eigenvalue problems with dimensions on the order of hundreds of thousands on the world's largest supercomputers. In cases where dense treatments are not feasible, Krylov subspace methods offer an attractive alternative due to the fact that they do not require storage of the problem matrices. However, demonstration of scalability of either of these classes of eigenvalue algorithms on computing architectures capable of expressing massive parallelism is non-trivial due to communication requirements and serial bottlenecks, respectively. In this work, we introduce the SISLICE method: a parallel shift-invert algorithm for the solution of the symmetric self-consistent field (SCF) eigenvalue problem. The SISLICE method drastically reduces the communication requirement of current parallel shift-invert eigenvalue algorithms through various shift selection and migration techniques based on density of states estimation and k-means clustering, respectively. This work demonstrates the robustness and parallel performance of the SISLICE method on a representative set of SCF eigenvalue problems and outlines research directions that will be explored in future work

A Direct Elliptic Solver Based on Hierarchically Low-rank Schur Complements

A parallel fast direct solver for rank-compressible block tridiagonal linear systems is presented. Algorithmic synergies between Cyclic Reduction and Hierarchical matrix arithmetic operations result in a solver with $O(N \log^2 N)$ arithmetic complexity and $O(N \log N)$ memory footprint. We provide a baseline for performance and applicability by comparing with well known implementations of the $\mathcal{H}$-LU factorization and algebraic multigrid with a parallel implementation that leverages the concurrency features of the method. Numerical experiments reveal that this method is comparable with other fast direct solvers based on Hierarchical Matrices such as $\mathcal{H}$-LU and that it can tackle problems where algebraic multigrid fails to converge

Parallel accelerated cyclic reduction preconditioner for three-dimensional elliptic PDEs with variable coefficients

We present a robust and scalable preconditioner for the solution of large-scale linear systems that arise from the discretization of elliptic PDEs amenable to rank compression. The preconditioner is based on hierarchical low-rank approximations and the cyclic reduction method. The setup and application phases of the preconditioner achieve log-linear complexity in memory footprint and number of operations, and numerical experiments exhibit good weak and strong scalability at large processor counts in a distributed memory environment. Numerical experiments with linear systems that feature symmetry and nonsymmetry, definiteness and indefiniteness, constant and variable coefficients demonstrate the preconditioner applicability and robustness. Furthermore, it is possible to control the number of iterations via the accuracy threshold of the hierarchical matrix approximations and their arithmetic operations, and the tuning of the admissibility condition parameter. Together, these parameters allow for optimization of the memory requirements and performance of the preconditioner.Comment: 24 pages, Elsevier Journal of Computational and Applied Mathematics, Dec 201

An Efficient Block Circulant Preconditioner For Simulating Fracture Using Large Fuse Networks

{\it Critical slowing down} associated with the iterative solvers close to the critical point often hinders large-scale numerical simulation of fracture using discrete lattice networks. This paper presents a block circlant preconditioner for iterative solvers for the simulation of progressive fracture in disordered, quasi-brittle materials using large discrete lattice networks. The average computational cost of the present alorithm per iteration is $O(rs log s) + delops$, where the stiffness matrix ${\bf A}$ is partioned into $r$-by-$r$ blocks such that each block is an $s$-by-$s$ matrix, and $delops$ represents the operational count associated with solving a block-diagonal matrix with $r$-by-$r$ dense matrix blocks. This algorithm using the block circulant preconditioner is faster than the Fourier accelerated preconditioned conjugate gradient (PCG) algorithm, and alleviates the {\it critical slowing down} that is especially severe close to the critical point. Numerical results using random resistor networks substantiate the efficiency of the present algorithm.Comment: 16 pages including 2 figure

An asymptotically superlinearly convergent semismooth Newton augmented Lagrangian method for Linear Programming

Powerful interior-point methods (IPM) based commercial solvers, such as Gurobi and Mosek, have been hugely successful in solving large-scale linear programming (LP) problems. The high efficiency of these solvers depends critically on the sparsity of the problem data and advanced matrix factorization techniques. For a large scale LP problem with data matrix $A$ that is dense (possibly structured) or whose corresponding normal matrix $AA^T$ has a dense Cholesky factor (even with re-ordering), these solvers may require excessive computational cost and/or extremely heavy memory usage in each interior-point iteration. Unfortunately, the natural remedy, i.e., the use of iterative methods based IPM solvers, although can avoid the explicit computation of the coefficient matrix and its factorization, is not practically viable due to the inherent extreme ill-conditioning of the large scale normal equation arising in each interior-point iteration. To provide a better alternative choice for solving large scale LPs with dense data or requiring expensive factorization of its normal equation, we propose a semismooth Newton based inexact proximal augmented Lagrangian ({\sc Snipal}) method. Different from classical IPMs, in each iteration of {\sc Snipal}, iterative methods can efficiently be used to solve simpler yet better conditioned semismooth Newton linear systems. Moreover, {\sc Snipal} not only enjoys a fast asymptotic superlinear convergence but is also proven to enjoy a finite termination property. Numerical comparisons with Gurobi have demonstrated encouraging potential of {\sc Snipal} for handling large-scale LP problems where the constraint matrix $A$ has a dense representation or $AA^T$ has a dense factorization even with an appropriate re-ordering.Comment: Due to the limitation "The abstract field cannot be longer than 1,920 characters", the abstract appearing here is slightly shorter than that in the PDF fil

Cholesky-factorized sparse Kernel in support vector machines

Support Vector Machine (SVM) is one of the most powerful machine learning algorithms due to its convex optimization formulation and handling non-linear classification. However, one of its main drawbacks is the long time it takes to train large data sets. This limitation is often aroused when applying non-linear kernels (e.g. RBF Kernel) which are usually required to obtain better separation for linearly inseparable data sets. In this thesis, we study an approach that aims to speed-up the training time by combining both the better performance of RBF kernels and fast training by a linear solver, LIBLINEAR. The approach uses an RBF kernel with a sparse matrix which is factorized using Cholesky decomposition. The method is tested on large artificial and real data sets and compared to the standard RBF and linear kernels where both the accuracy and training time are reported. For most data sets, the result shows a huge training time reduction, over 90\%, whilst maintaining the accuracy