3,719 research outputs found
A bibliography on parallel and vector numerical algorithms
This is a bibliography of numerical methods. It also includes a number of other references on machine architecture, programming language, and other topics of interest to scientific computing. Certain conference proceedings and anthologies which have been published in book form are listed also
Scalable Task-Based Algorithm for Multiplication of Block-Rank-Sparse Matrices
A task-based formulation of Scalable Universal Matrix Multiplication
Algorithm (SUMMA), a popular algorithm for matrix multiplication (MM), is
applied to the multiplication of hierarchy-free, rank-structured matrices that
appear in the domain of quantum chemistry (QC). The novel features of our
formulation are: (1) concurrent scheduling of multiple SUMMA iterations, and
(2) fine-grained task-based composition. These features make it tolerant of the
load imbalance due to the irregular matrix structure and eliminate all
artifactual sources of global synchronization.Scalability of iterative
computation of square-root inverse of block-rank-sparse QC matrices is
demonstrated; for full-rank (dense) matrices the performance of our SUMMA
formulation usually exceeds that of the state-of-the-art dense MM
implementations (ScaLAPACK and Cyclops Tensor Framework).Comment: 8 pages, 6 figures, accepted to IA3 2015. arXiv admin note: text
overlap with arXiv:1504.0504
Solution of partial differential equations on vector and parallel computers
The present status of numerical methods for partial differential equations on vector and parallel computers was reviewed. The relevant aspects of these computers are discussed and a brief review of their development is included, with particular attention paid to those characteristics that influence algorithm selection. Both direct and iterative methods are given for elliptic equations as well as explicit and implicit methods for initial boundary value problems. The intent is to point out attractive methods as well as areas where this class of computer architecture cannot be fully utilized because of either hardware restrictions or the lack of adequate algorithms. Application areas utilizing these computers are briefly discussed
ELSI: A Unified Software Interface for Kohn-Sham Electronic Structure Solvers
Solving the electronic structure from a generalized or standard eigenproblem
is often the bottleneck in large scale calculations based on Kohn-Sham
density-functional theory. This problem must be addressed by essentially all
current electronic structure codes, based on similar matrix expressions, and by
high-performance computation. We here present a unified software interface,
ELSI, to access different strategies that address the Kohn-Sham eigenvalue
problem. Currently supported algorithms include the dense generalized
eigensolver library ELPA, the orbital minimization method implemented in
libOMM, and the pole expansion and selected inversion (PEXSI) approach with
lower computational complexity for semilocal density functionals. The ELSI
interface aims to simplify the implementation and optimal use of the different
strategies, by offering (a) a unified software framework designed for the
electronic structure solvers in Kohn-Sham density-functional theory; (b)
reasonable default parameters for a chosen solver; (c) automatic conversion
between input and internal working matrix formats, and in the future (d)
recommendation of the optimal solver depending on the specific problem.
Comparative benchmarks are shown for system sizes up to 11,520 atoms (172,800
basis functions) on distributed memory supercomputing architectures.Comment: 55 pages, 14 figures, 2 table
- …