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Register a new userAn Optimized and Scalable Eigensolver for Sequences of Eigenvalue Problems
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Added by
Edoardo Di Napoli
Publication date
2014
fields
Informatics Engineering
and research's language is
English
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In many scientific applications the solution of non-linear differential equations are obtained through the set-up and solution of a number of successive eigenproblems. These eigenproblems can be regarded as a sequence whenever the solution of one problem fosters the initialization of the next. In addition, in some eigenproblem sequences there is a connection between the solutions of adjacent eigenproblems. Whenever it is possible to unravel the existence of such a connection, the eigenproblem sequence is said to be correlated. When facing with a sequence of correlated eigenproblems the current strategy amounts to solving each eigenproblem in isolation. We propose a alternative approach which exploits such correlation through the use of an eigensolver based on subspace iteration and accelerated with Chebyshev polynomials (ChFSI). The resulting eigensolver is optimized by minimizing the number of matrix-vector multiplications and parallelized using the Elemental library framework. Numerical results show that ChFSI achieves excellent scalability and is competitive with current dense linear algebra parallel eigensolvers.
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In this paper, a parallel structured divide-and-conquer (PSDC) eigensolver is proposed for symmetric tridiagonal matrices based on ScaLAPACK and a parallel structured matrix multiplication algorithm, called PSMMA. Computing the eigenvectors via matrix-matrix multiplications is the most computationally expensive part of the divide-and-conquer algorithm, and one of the matrices involved in such multiplications is a rank-structured Cauchy-like matrix. By exploiting this particular property, PSMMA constructs the local matrices by using generators of Cauchy-like matrices without any communication, and further reduces the computation costs by using a structured low-rank approximation algorithm. Thus, both the communication and computation costs are reduced. Experimental results show that both PSMMA and PSDC are highly scalable and scale to 4096 processes at least. PSDC has better scalability than PHDC that was proposed in [J. Comput. Appl. Math. 344 (2018) 512--520] and only scaled to 300 processes for the same matrices. Comparing with texttt{PDSTEDC} in ScaLAPACK, PSDC is always faster and achieves $1.4$x--$1.6$x speedup for some matrices with few deflations. PSDC is also comparable with ELPA, with PSDC being faster than ELPA when using few processes and a little slower when using many processes.
In Density Functional Theory simulations based on the LAPW method, each self-consistent field cycle comprises dozens of large dense generalized eigenproblems. In contrast to real-space methods, eigenpairs solving for problems at distinct cycles have either been believed to be independent or at most very loosely connected. In a recent study [7], it was demonstrated that, contrary to belief, successive eigenproblems in a sequence are strongly correlated with one another. In particular, by monitoring the subspace angles between eigenvectors of successive eigenproblems, it was shown that these angles decrease noticeably after the first few iterations and become close to collinear. This last result suggests that we can manipulate the eigenvectors, solving for a specific eigenproblem in a sequence, as an approximate solution for the following eigenproblem. In this work we present results that are in line with this intuition. We provide numerical examples where opportunely selected block iterative eigensolvers benefit from the reuse of eigenvectors by achieving a substantial speed-up. The results presented will eventually open the way to a widespread use of block iterative eigensolvers in ab initio electronic structure codes based on the LAPW approach.
We address the reduction to compact band forms, via unitary similarity transformations, for the solution of symmetric eigenvalue problems and the computation of the singular value decomposition (SVD). Concretely, in the first case we revisit the reduction to symmetric band form while, for the second case, we propose a similar alternative, which transforms the original matrix to (unsymmetric) band form, replacing the conventional reduction method that produces a triangular--band output. In both cases, we describe algorithmic variants of the standard Level-3 BLAS-based procedures, enhanced with look-ahead, to overcome the performance bottleneck imposed by the panel factorization. Furthermore, our solutions employ an algorithmic block size that differs from the target bandwidth, illustrating the important performance benefits of this decision. Finally, we show that our alternative compact band form for the SVD is key to introduce an effective look-ahead strategy into the corresponding reduction procedure.
SLEPc is a parallel library for the solution of various types of large-scale eigenvalue problems. In the last years we have been developing a module within SLEPc, called NEP, that is intended for solving nonlinear eigenvalue problems. These problems can be defined by means of a matrix-valued function that depends nonlinearly on a single scalar parameter. We do not consider the particular case of polynomial eigenvalue problems (which are implemented in a different module in SLEPc) and focus here on rational eigenvalue problems and other general nonlinear eigenproblems involving square roots or any other nonlinear function. The paper discusses how the NEP module has been designed to fit the needs of applications and provides a description of the available solvers, including some implementation details such as parallelization. Several test problems coming from real applications are used to evaluate the performance and reliability of the solvers.
Applications that exploit the architectural details of high-performance computing (HPC) systems have become increasingly invaluable in academia and industry over the past two decades. The most important hardware development of the last decade in HPC has been the General Purpose Graphics Processing Unit (GPGPU), a class of massively parallel devices that now contributes the majority of computational power in the top 500 supercomputers. As these systems grow, small costs such as latency---due to the fixed cost of memory accesses and communication---accumulate in a large simulation and become a significant barrier to performance. The swept time-space decomposition rule is a communication-avoiding technique for time-stepping stencil update formulas that attempts to reduce latency costs. This work extends the swept rule by targeting heterogeneous, CPU/GPU architectures representing current and future HPC systems. We compare our approach to a naive decomposition scheme with two test equations using an MPI+CUDA pattern on 40 processes over two nodes containing one GPU. The swept rule produces a factor of 1.9 to 23 speedup for the heat equation and a factor of 1.1 to 2.0 speedup for the Euler equations, using the same processors and work distribution, and with the best possible configurations. These results show the potential effectiveness of the swept rule for different equations and numerical schemes on massively parallel computing systems that incur substantial latency costs.
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