\texttt{Pselinv} -- a distributed memory parallel algorithm for selected inversion, the symmetric case

DOI10.1145/2786977MaRDI QIDQ3176312zbMATH OpenOpenAlexWikidataFDO

Authors Mathias Jacquelin, Lin Lin, Chao Yang

Publication date 20 July 2018

Published in ACM Transactions on Mathematical Software (Search for Journal in Brave)

Full work available at URL https://arxiv.org/abs/1404.0447

zbMATH Keywords

distributed memory parallel algorithmelectronic structure theoryhigh-performance computationselected inversionsparse direct method

Mathematics Subject Classification ID

Direct numerical methods for linear systems and matrix inversion (65F05) Parallel numerical computation (65Y05)

Abstract: We describe an efficient parallel implementation of the selected inversion algorithm for distributed memory computer systems, which we call exttt{PSelInv}. The exttt{PSelInv} method computes selected elements of a general sparse matrix $A$ that can be decomposed as $A=LU$, where $L$ is lower triangular and $U$ is upper triangular. The implementation described in this paper focuses on the case of sparse symmetric matrices. It contains an interface that is compatible with the distributed memory parallel sparse direct factorization exttt{SuperLU_DIST}. However, the underlying data structure and design of exttt{PSelInv} allows it to be easily combined with other factorization routines such as exttt{PARDISO}. We discuss general parallelization strategies such as data and task distribution schemes. In particular, we describe how to exploit the concurrency exposed by the elimination tree associated with the $LU$ factorization of $A$. We demonstrate the efficiency and accuracy of exttt{PSelInv} by presenting a number of numerical experiments. In particular, we show that exttt{PSelInv} can run efficiently on more than $4,000$ cores for a modestly sized matrix. We also demonstrate how exttt{PSelInv} can be used to accelerate large-scale electronic structure calculations.

Recommendations

• SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix
• A Fast Parallel Algorithm for Selected Inversion of Structured Sparse Matrices with Application to 2D Electronic Structure Calculations
• Fast sparse selected inversion
• A note on parallel matrix inversion
• Parallel computation of entries of \({A}^{-1}\)

Cited in

(6)

• Improvements on non-equilibrium and transport Green function techniques: the next-generation Transiesta
• Fast sparse selected inversion
• SelInv---An Algorithm for Selected Inversion of a Sparse Symmetric Matrix
• Efficient Covariance Approximations for Large Sparse Precision Matrices
• Pselinv
• Numerical solution of large scale Hartree-Fock-Bogoliubov equations

Describes a project that uses

Uses Software

• SuperLU-DIST
• ScaLAPACK
• SparseMatrix
• PT-Scotch
• Harwell-Boeing sparse matrix collection

This page was built for publication: \texttt{Pselinv} -- a distributed memory parallel algorithm for selected inversion, the symmetric case

Report a bug (only for logged in users!)Click here to report a bug for this page (MaRDI item Q3176312)