38,506 research outputs found
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
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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'
A Sparse SCF algorithm and its parallel implementation: Application to DFTB
We present an algorithm and its parallel implementation for solving a self
consistent problem as encountered in Hartree Fock or Density Functional Theory.
The algorithm takes advantage of the sparsity of matrices through the use of
local molecular orbitals. The implementation allows to exploit efficiently
modern symmetric multiprocessing (SMP) computer architectures. As a first
application, the algorithm is used within the density functional based tight
binding method, for which most of the computational time is spent in the linear
algebra routines (diagonalization of the Fock/Kohn-Sham matrix). We show that
with this algorithm (i) single point calculations on very large systems
(millions of atoms) can be performed on large SMP machines (ii) calculations
involving intermediate size systems (1~000--100~000 atoms) are also strongly
accelerated and can run efficiently on standard servers (iii) the error on the
total energy due to the use of a cut-off in the molecular orbital coefficients
can be controlled such that it remains smaller than the SCF convergence
criterion.Comment: 13 pages, 11 figure
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