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Preparing sparse solvers for exascale computing.
Sparse solvers provide essential functionality for a wide variety of scientific applications. Highly parallel sparse solvers are essential for continuing advances in high-fidelity, multi-physics and multi-scale simulations, especially as we target exascale platforms. This paper describes the challenges, strategies and progress of the US Department of Energy Exascale Computing project towards providing sparse solvers for exascale computing platforms. We address the demands of systems with thousands of high-performance node devices where exposing concurrency, hiding latency and creating alternative algorithms become essential. The efforts described here are works in progress, highlighting current success and upcoming challenges. This article is part of a discussion meeting issue 'Numerical algorithms for high-performance computational science'
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
A fast semi-direct least squares algorithm for hierarchically block separable matrices
We present a fast algorithm for linear least squares problems governed by
hierarchically block separable (HBS) matrices. Such matrices are generally
dense but data-sparse and can describe many important operators including those
derived from asymptotically smooth radial kernels that are not too oscillatory.
The algorithm is based on a recursive skeletonization procedure that exposes
this sparsity and solves the dense least squares problem as a larger,
equality-constrained, sparse one. It relies on a sparse QR factorization
coupled with iterative weighted least squares methods. In essence, our scheme
consists of a direct component, comprised of matrix compression and
factorization, followed by an iterative component to enforce certain equality
constraints. At most two iterations are typically required for problems that
are not too ill-conditioned. For an HBS matrix with
having bounded off-diagonal block rank, the algorithm has optimal complexity. If the rank increases with the spatial dimension as is
common for operators that are singular at the origin, then this becomes
in 1D, in 2D, and
in 3D. We illustrate the performance of the method on
both over- and underdetermined systems in a variety of settings, with an
emphasis on radial basis function approximation and efficient updating and
downdating.Comment: 24 pages, 8 figures, 6 tables; to appear in SIAM J. Matrix Anal. App
Robust Dropping Criteria for F-norm Minimization Based Sparse Approximate Inverse Preconditioning
Dropping tolerance criteria play a central role in Sparse Approximate Inverse
preconditioning. Such criteria have received, however, little attention and
have been treated heuristically in the following manner: If the size of an
entry is below some empirically small positive quantity, then it is set to
zero. The meaning of "small" is vague and has not been considered rigorously.
It has not been clear how dropping tolerances affect the quality and
effectiveness of a preconditioner . In this paper, we focus on the adaptive
Power Sparse Approximate Inverse algorithm and establish a mathematical theory
on robust selection criteria for dropping tolerances. Using the theory, we
derive an adaptive dropping criterion that is used to drop entries of small
magnitude dynamically during the setup process of . The proposed criterion
enables us to make both as sparse as possible as well as to be of
comparable quality to the potentially denser matrix which is obtained without
dropping. As a byproduct, the theory applies to static F-norm minimization
based preconditioning procedures, and a similar dropping criterion is given
that can be used to sparsify a matrix after it has been computed by a static
sparse approximate inverse procedure. In contrast to the adaptive procedure,
dropping in the static procedure does not reduce the setup time of the matrix
but makes the application of the sparser for Krylov iterations cheaper.
Numerical experiments reported confirm the theory and illustrate the robustness
and effectiveness of the dropping criteria.Comment: 27 pages, 2 figure
An efficient multi-core implementation of a novel HSS-structured multifrontal solver using randomized sampling
We present a sparse linear system solver that is based on a multifrontal
variant of Gaussian elimination, and exploits low-rank approximation of the
resulting dense frontal matrices. We use hierarchically semiseparable (HSS)
matrices, which have low-rank off-diagonal blocks, to approximate the frontal
matrices. For HSS matrix construction, a randomized sampling algorithm is used
together with interpolative decompositions. The combination of the randomized
compression with a fast ULV HSS factorization leads to a solver with lower
computational complexity than the standard multifrontal method for many
applications, resulting in speedups up to 7 fold for problems in our test
suite. The implementation targets many-core systems by using task parallelism
with dynamic runtime scheduling. Numerical experiments show performance
improvements over state-of-the-art sparse direct solvers. The implementation
achieves high performance and good scalability on a range of modern shared
memory parallel systems, including the Intel Xeon Phi (MIC). The code is part
of a software package called STRUMPACK -- STRUctured Matrices PACKage, which
also has a distributed memory component for dense rank-structured matrices
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